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ENAMINE-ZINC03519136

 MMsINC code: MMs01487856
Type: Neutral
Formula: C17H13Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1NC(=O)C(OC(=O)c1[nH]nc2c1cccc2)C
InChI:   InChI=1/C17H13Cl2N3O3/c1-9(16(23)20-14-7-6-10(18)8-12(14)19)25-17(24)15-11-4-2-3-5-13(11)21-22-15/h2-9H,1H3,(H,20,23)(H,21,22)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=87.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.215 g/mol  logS: -5.99447  SlogP: 4.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498075  Sterimol/B1: 2.29883  Sterimol/B2: 2.70963  Sterimol/B3: 5.60192
  Sterimol/B4: 5.926  Sterimol/L: 19.4787 
 
 Surface and Volume Properties
  Accessible surface: 611.179  Positive charged surface: 264.791  Negative charged surface: 339.837  Volume: 317.375
  Hydrophobic surface: 459.58  Hydrophilic surface: 151.599
 
 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.