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CHEMDIV-ZINC06752496

 MMsINC code: MMs01015685
Type: Neutral
Formula: C9H8N6
SMILES:   [nH]1ncc(-n2nnc3c2cccc3)c1N
InChI:   InChI=1/C9H8N6/c10-9-8(5-11-13-9)15-7-4-2-1-3-6(7)12-14-15/h1-5H,(H3,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.205 g/mol  logS: -1.34271  SlogP: 0.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552882  Sterimol/B1: 2.37681  Sterimol/B2: 3.21446  Sterimol/B3: 3.68147
  Sterimol/B4: 4.11037  Sterimol/L: 12.0124 
 
 Surface and Volume Properties
  Accessible surface: 376.086  Positive charged surface: 203.428  Negative charged surface: 172.659  Volume: 176.875
  Hydrophobic surface: 207.238  Hydrophilic surface: 168.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.