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NANOSIN-ZINC04644693

 MMsINC code: MMs02208503
Type: Neutral
Formula: C19H14ClNO2
SMILES:   Cl\C(=C\c1ccccc1)\C=C/1\N=C(OC\1=O)c1ccccc1C
InChI:   InChI=1/C19H14ClNO2/c1-13-7-5-6-10-16(13)18-21-17(19(22)23-18)12-15(20)11-14-8-3-2-4-9-14/h2-12H,1H3/b15-11-,17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.779 g/mol  logS: -6.86758  SlogP: 4.57112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205041  Sterimol/B1: 2.7754  Sterimol/B2: 2.96872  Sterimol/B3: 3.13513
  Sterimol/B4: 7.71055  Sterimol/L: 16.7258 
 
 Surface and Volume Properties
  Accessible surface: 546.834  Positive charged surface: 293.403  Negative charged surface: 253.432  Volume: 302.5
  Hydrophobic surface: 468.429  Hydrophilic surface: 78.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.