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PUBCHEM-ZINC06530153

 MMsINC code: MMs03785567
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(c1ccc(cc1)/C(=N\O)/N)c1ccccc1
InChI:   InChI=1/C14H14N2O2/c15-14(16-18)12-8-6-11(7-9-12)13(17)10-4-2-1-3-5-10/h1-9,13,17-18H,(H2,15,16)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.99114  SlogP: 1.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126164  Sterimol/B1: 2.30931  Sterimol/B2: 3.668  Sterimol/B3: 3.70245
  Sterimol/B4: 5.90796  Sterimol/L: 14.1252 
 
 Surface and Volume Properties
  Accessible surface: 469.483  Positive charged surface: 258.24  Negative charged surface: 211.243  Volume: 236.375
  Hydrophobic surface: 298.171  Hydrophilic surface: 171.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.