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NCID-ZINC01559184

 MMsINC code: MMs02222010
Type: Neutral
Formula: C9H9N3O
SMILES:   Oc1nn(-c2ccccc2)c(N)c1
InChI:   InChI=1/C9H9N3O/c10-8-6-9(13)11-12(8)7-4-2-1-3-5-7/h1-6H,10H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.191 g/mol  logS: -1.52024  SlogP: 1.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435238  Sterimol/B1: 2.52998  Sterimol/B2: 2.60609  Sterimol/B3: 3.48482
  Sterimol/B4: 4.33208  Sterimol/L: 11.6735 
 
 Surface and Volume Properties
  Accessible surface: 367.167  Positive charged surface: 198.156  Negative charged surface: 169.011  Volume: 164.625
  Hydrophobic surface: 233.062  Hydrophilic surface: 134.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.