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PUBCHEM-ZINC06584903

 MMsINC code: MMs03809570
Type: Neutral
Formula: C9H7N5O
SMILES:   O=C(Nc1nccnc1)c1nccnc1
InChI:   InChI=1/C9H7N5O/c15-9(7-5-10-1-3-12-7)14-8-6-11-2-4-13-8/h1-6H,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.189 g/mol  logS: 1.21351  SlogP: 0.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000452416  Sterimol/B1: 2.10955  Sterimol/B2: 2.2061  Sterimol/B3: 3.90577
  Sterimol/B4: 3.92184  Sterimol/L: 14.0949 
 
 Surface and Volume Properties
  Accessible surface: 384.468  Positive charged surface: 319.071  Negative charged surface: 65.3971  Volume: 180.375
  Hydrophobic surface: 276.571  Hydrophilic surface: 107.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.