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CHEMDIV-ZINC04929099

 MMsINC code: MMs00969233
Type: Neutral
Formula: C18H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C1NC(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C18H13Cl2N3O2/c1-25-11-5-2-9(3-6-11)15-14-16(21-18(24)17(14)23-22-15)12-7-4-10(19)8-13(12)20/h2-8,16H,1H3,(H,21,24)(H,22,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.227 g/mol  logS: -5.92441  SlogP: 4.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208298  Sterimol/B1: 3.61225  Sterimol/B2: 5.3298  Sterimol/B3: 6.07986
  Sterimol/B4: 6.11184  Sterimol/L: 14.452 
 
 Surface and Volume Properties
  Accessible surface: 565.837  Positive charged surface: 281.788  Negative charged surface: 284.049  Volume: 316.875
  Hydrophobic surface: 415.994  Hydrophilic surface: 149.843
 
 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.