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ACROSORGANICS-ZINC00143929

MMsINC code: MMs00004499

Type: Neutral
Formula: C9H8N2O
SMILES:   O=C1NC(=Nc2c1cccc2)C
InChI:   InChI=1/C9H8N2O/c1-6-10-8-5-3-2-4-7(8)9(12)11-6/h2-5H,1H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.3037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.176 g/mol  logS: -2.19881  SlogP: 1.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128659  Sterimol/B1: 2.37495  Sterimol/B2: 2.37516  Sterimol/B3: 3.40266
  Sterimol/B4: 5.33954  Sterimol/L: 10.8375 
 
 Surface and Volume Properties
  Accessible surface: 337.619  Positive charged surface: 199.085  Negative charged surface: 138.535  Volume: 155.25
  Hydrophobic surface: 252.229  Hydrophilic surface: 85.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.