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PUBCHEM-ZINC05854038

 MMsINC code: MMs03418556
Type: Neutral
Formula: C8H10N2O
SMILES:   O(\N=C\c1ccncc1)CC
InChI:   InChI=1/C8H10N2O/c1-2-11-10-7-8-3-5-9-6-4-8/h3-7H,2H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -0.68761  SlogP: 1.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143044  Sterimol/B1: 2.37518  Sterimol/B2: 2.37625  Sterimol/B3: 3.53406
  Sterimol/B4: 4.26211  Sterimol/L: 13.0703 
 
 Surface and Volume Properties
  Accessible surface: 372.772  Positive charged surface: 285.131  Negative charged surface: 87.641  Volume: 156.5
  Hydrophobic surface: 298.44  Hydrophilic surface: 74.332
 
 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.