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ENAMINE-ZINC01908607

 MMsINC code: MMs01245537
Type: Neutral
Formula: C17H14N2O2
SMILES:   Oc1ccc(cc1)\C=C\1/C(NN(C/1=O)c1ccccc1)=C
InChI:   InChI=1/C17H14N2O2/c1-12-16(11-13-7-9-15(20)10-8-13)17(21)19(18-12)14-5-3-2-4-6-14/h2-11,18,20H,1H2/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.81025  SlogP: 2.8407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0299662  Sterimol/B1: 2.16429  Sterimol/B2: 2.67066  Sterimol/B3: 3.17271
  Sterimol/B4: 9.08297  Sterimol/L: 14.6391 
 
 Surface and Volume Properties
  Accessible surface: 512.252  Positive charged surface: 284.389  Negative charged surface: 227.863  Volume: 270.5
  Hydrophobic surface: 391.85  Hydrophilic surface: 120.402
 
 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.