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IBS-ZINC05023732

MMsINC code: MMs01911962

Type: Neutral
Formula: C10H10N2O
SMILES:   O\N=C(\C)/c1cc2c([nH]cc2)cc1
InChI:   InChI=1/C10H10N2O/c1-7(12-13)8-2-3-10-9(6-8)4-5-11-10/h2-6,11,13H,1H3/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.4288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -1.80227  SlogP: 2.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870134  Sterimol/B1: 2.09855  Sterimol/B2: 2.51224  Sterimol/B3: 3.27462
  Sterimol/B4: 4.99728  Sterimol/L: 12.092 
 
 Surface and Volume Properties
  Accessible surface: 374.648  Positive charged surface: 211.507  Negative charged surface: 158.129  Volume: 172
  Hydrophobic surface: 246.353  Hydrophilic surface: 128.295
 
 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.