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ENAMINE-ZINC06509729

 MMsINC code: MMs01666151
Type: Neutral
Formula: C17H14N2O3
SMILES:   o1c2c(cc1C(=O)NNC(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C17H14N2O3/c20-16(10-12-6-2-1-3-7-12)18-19-17(21)15-11-13-8-4-5-9-14(13)22-15/h1-9,11H,10H2,(H,18,20)(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -5.24312  SlogP: 2.43647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303655  Sterimol/B1: 2.86093  Sterimol/B2: 3.61716  Sterimol/B3: 3.61857
  Sterimol/B4: 6.03031  Sterimol/L: 18.3785 
 
 Surface and Volume Properties
  Accessible surface: 557.771  Positive charged surface: 311.205  Negative charged surface: 240.033  Volume: 278.125
  Hydrophobic surface: 446.089  Hydrophilic surface: 111.682
 
 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.