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NCID-ZINC04522568

 MMsINC code: MMs02389253
Type: Neutral
Formula: C17H25N5O10
SMILES:   O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H25N5O10/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)10(27)13(6(2-24)30-16)32-17-12(29)9(26)8(25)5(1-23)31-17/h3-6,8-13,16-17,23-29H,1-2H2,(H2,18,19,20)/t5-,6-,8+,9+,10-,11+,12+,13+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.412 g/mol  logS: -0.46737  SlogP: -4.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116656  Sterimol/B1: 3.06875  Sterimol/B2: 4.88003  Sterimol/B3: 5.90004
  Sterimol/B4: 6.05636  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 667.17  Positive charged surface: 536.815  Negative charged surface: 130.355  Volume: 378.125
  Hydrophobic surface: 246.141  Hydrophilic surface: 421.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.