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ASINEX-ZINC00414526

 MMsINC code: MMs00130543
Type: Neutral
Formula: C15H14N6O
SMILES:   O=C(Nc1ccccc1)Cn1nc(nn1)-c1ccccc1N
InChI:   InChI=1/C15H14N6O/c16-13-9-5-4-8-12(13)15-18-20-21(19-15)10-14(22)17-11-6-2-1-3-7-11/h1-9H,10,16H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.318 g/mol  logS: -3.63244  SlogP: 1.8274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089044  Sterimol/B1: 2.51193  Sterimol/B2: 4.16613  Sterimol/B3: 4.4824
  Sterimol/B4: 5.82566  Sterimol/L: 16.8062 
 
 Surface and Volume Properties
  Accessible surface: 543.07  Positive charged surface: 314.333  Negative charged surface: 228.737  Volume: 269.875
  Hydrophobic surface: 397.901  Hydrophilic surface: 145.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.