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PUBCHEM-ZINC03873798

 MMsINC code: MMs03082054
Type: Neutral
Formula: C17H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1
InChI:   InChI=1/C17H20N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6,18H2,(H,19,20,21)/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.385 g/mol  logS: -2.52704  SlogP: -0.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05298  Sterimol/B1: 2.46914  Sterimol/B2: 4.37008  Sterimol/B3: 5.29969
  Sterimol/B4: 5.85244  Sterimol/L: 18.93 
 
 Surface and Volume Properties
  Accessible surface: 633.696  Positive charged surface: 480.826  Negative charged surface: 152.87  Volume: 331.5
  Hydrophobic surface: 340.203  Hydrophilic surface: 293.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs03082055
PUBCHEM-ZINC03873798