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NCID-ZINC01663722

 MMsINC code: MMs02300057
Type: Neutral
Formula: C20H17N7O2
SMILES:   O(Cc1ccccc1)c1nc(nc2nc[nH]c12)N=NN(C(=O)c1ccccc1)C
InChI:   InChI=1/C20H17N7O2/c1-27(19(28)15-10-6-3-7-11-15)26-25-20-23-17-16(21-13-22-17)18(24-20)29-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,21,22,23,24)/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.403 g/mol  logS: -6.21856  SlogP: 3.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265665  Sterimol/B1: 2.17009  Sterimol/B2: 3.60399  Sterimol/B3: 3.66019
  Sterimol/B4: 10.337  Sterimol/L: 20.1437 
 
 Surface and Volume Properties
  Accessible surface: 677.024  Positive charged surface: 432.541  Negative charged surface: 244.483  Volume: 354.875
  Hydrophobic surface: 543.157  Hydrophilic surface: 133.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.