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ASINEX-ZINC00414479

 MMsINC code: MMs00130514
Type: Neutral
Formula: C16H13N9O
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)C)c1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C16H13N9O/c1-24-20-15(19-22-24)13-7-2-3-8-14(13)18-16(26)11-5-4-6-12(9-11)25-10-17-21-23-25/h2-10H,1H3,(H,18,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.342 g/mol  logS: -3.55357  SlogP: 1.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243158  Sterimol/B1: 2.37505  Sterimol/B2: 2.55085  Sterimol/B3: 3.61504
  Sterimol/B4: 9.77251  Sterimol/L: 16.6791 
 
 Surface and Volume Properties
  Accessible surface: 574.942  Positive charged surface: 299.022  Negative charged surface: 242.94  Volume: 305
  Hydrophobic surface: 440.196  Hydrophilic surface: 134.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.