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PUBCHEM-ZINC05996670

 MMsINC code: MMs03480698
Type: Neutral
Formula: C7H8N2O
SMILES:   O(\N=C\c1ccncc1)C
InChI:   InChI=1/C7H8N2O/c1-10-9-6-7-2-4-8-5-3-7/h2-6H,1H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -0.3604  SlogP: 1.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114232  Sterimol/B1: 2.37426  Sterimol/B2: 2.37487  Sterimol/B3: 3.86582
  Sterimol/B4: 3.96752  Sterimol/L: 11.961 
 
 Surface and Volume Properties
  Accessible surface: 339.458  Positive charged surface: 271.811  Negative charged surface: 67.6474  Volume: 140.375
  Hydrophobic surface: 283.898  Hydrophilic surface: 55.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.