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APOLLO-ZINC01502379

 MMsINC code: MMs00049345
Type: Neutral
Formula: C7H6N4
SMILES:   [nH]1ncc(c1)-c1ncncc1
InChI:   InChI=1/C7H6N4/c1-2-8-5-9-7(1)6-3-10-11-4-6/h1-5H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.153 g/mol  logS: -1.11896  SlogP: 0.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21935e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10297  Sterimol/B3: 2.72215
  Sterimol/B4: 4.95431  Sterimol/L: 10.3096 
 
 Surface and Volume Properties
  Accessible surface: 312.516  Positive charged surface: 217.348  Negative charged surface: 95.1673  Volume: 135.75
  Hydrophobic surface: 161.42  Hydrophilic surface: 151.096
 
 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.