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NCID-ZINC01743150

 MMsINC code: MMs02359979
Type: Neutral
Formula: C7H7N3
SMILES:   [nH]1cc(c2nccnc12)C
InChI:   InChI=1/C7H7N3/c1-5-4-10-7-6(5)8-2-3-9-7/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -0.99739  SlogP: 1.26632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200829  Sterimol/B1: 2.10092  Sterimol/B2: 2.36529  Sterimol/B3: 2.51192
  Sterimol/B4: 5.35734  Sterimol/L: 10.0849 
 
 Surface and Volume Properties
  Accessible surface: 311.358  Positive charged surface: 230.488  Negative charged surface: 80.8696  Volume: 129.625
  Hydrophobic surface: 223.417  Hydrophilic surface: 87.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.