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NCID-ZINC04783137

 MMsINC code: MMs02405613
Type: Neutral
Formula: C7H8N2O
SMILES:   ON\C=N\c1ccccc1
InChI:   InChI=1/C7H8N2O/c10-9-6-8-7-4-2-1-3-5-7/h1-6,10H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -1.4874  SlogP: 1.3252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187445  Sterimol/B1: 2.18891  Sterimol/B2: 2.54374  Sterimol/B3: 3.52388
  Sterimol/B4: 4.15688  Sterimol/L: 11.974 
 
 Surface and Volume Properties
  Accessible surface: 334.817  Positive charged surface: 198.165  Negative charged surface: 136.651  Volume: 134.375
  Hydrophobic surface: 211.099  Hydrophilic surface: 123.718
 
 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.