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NCID-ZINC04991436

 MMsINC code: MMs02425230
Type: Neutral
Formula: C17H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CN(OCc3ccccc3)C(=N)c2nc1
InChI:   InChI=1/C17H19N5O5/c18-15-12-16(20-9-22(15)26-7-10-4-2-1-3-5-10)21(8-19-12)17-14(25)13(24)11(6-23)27-17/h1-5,8-9,11,13-14,17-18,23-25H,6-7H2/b18-15-/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -2.73196  SlogP: 0.28907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557518  Sterimol/B1: 1.82464  Sterimol/B2: 3.18338  Sterimol/B3: 4.30528
  Sterimol/B4: 7.94426  Sterimol/L: 19.1205 
 
 Surface and Volume Properties
  Accessible surface: 614.452  Positive charged surface: 402.373  Negative charged surface: 212.079  Volume: 330.125
  Hydrophobic surface: 358.992  Hydrophilic surface: 255.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02425231
NCID-ZINC04991436