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NANOSIN-ZINC01515563

 MMsINC code: MMs02198512
Type: Neutral
Formula: C20H13ClN2O3
SMILES:   Clc1ccccc1\C=C/1\N=C(OC\1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H13ClN2O3/c1-12-17(18(23-26-12)13-7-3-2-4-8-13)19-22-16(20(24)25-19)11-14-9-5-6-10-15(14)21/h2-11H,1H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.788 g/mol  logS: -7.14622  SlogP: 4.64792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24978  Sterimol/B1: 2.1048  Sterimol/B2: 4.04044  Sterimol/B3: 6.08733
  Sterimol/B4: 9.64416  Sterimol/L: 14.0575 
 
 Surface and Volume Properties
  Accessible surface: 600.502  Positive charged surface: 260.704  Negative charged surface: 339.798  Volume: 326.375
  Hydrophobic surface: 509.842  Hydrophilic surface: 90.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.