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ENAMINE-ZINC05668392

 MMsINC code: MMs01631465
Type: Neutral
Formula: C15H11N3O2
SMILES:   Oc1ccc(cc1)\C=N\N=C/1\c2c(NC\1=O)cccc2
InChI:   InChI=1/C15H11N3O2/c19-11-7-5-10(6-8-11)9-16-18-14-12-3-1-2-4-13(12)17-15(14)20/h1-9,19H,(H,17,18,20)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -3.78068  SlogP: 2.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156807  Sterimol/B1: 2.15507  Sterimol/B2: 2.16544  Sterimol/B3: 2.46583
  Sterimol/B4: 7.52379  Sterimol/L: 14.6574 
 
 Surface and Volume Properties
  Accessible surface: 492.125  Positive charged surface: 275.114  Negative charged surface: 217.011  Volume: 246.5
  Hydrophobic surface: 309.795  Hydrophilic surface: 182.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.