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CHEMDIV-ZINC04929058

 MMsINC code: MMs00969221
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1ccccc1C1NC(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C18H14ClN3O2/c1-24-11-8-6-10(7-9-11)15-14-16(12-4-2-3-5-13(12)19)20-18(23)17(14)22-21-15/h2-9,16H,1H3,(H,20,23)(H,21,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.19012  SlogP: 3.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203104  Sterimol/B1: 3.55304  Sterimol/B2: 5.22938  Sterimol/B3: 5.37286
  Sterimol/B4: 6.14365  Sterimol/L: 14.4585 
 
 Surface and Volume Properties
  Accessible surface: 545.934  Positive charged surface: 302.95  Negative charged surface: 242.984  Volume: 301.875
  Hydrophobic surface: 393.986  Hydrophilic surface: 151.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.