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ENAMINE-ZINC03513671

 MMsINC code: MMs01484624
Type: Neutral
Formula: C17H13Cl2N3O3
SMILES:   Clc1ccc(Cl)cc1NC(=O)C(OC(=O)c1[nH]nc2c1cccc2)C
InChI:   InChI=1/C17H13Cl2N3O3/c1-9(16(23)20-14-8-10(18)6-7-12(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-/m0/s1

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Potential Energy
Epot(MMFF94)=87.8368 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: 0.0318044  Sterimol/B1: 2.36873  Sterimol/B2: 2.46754  Sterimol/B3: 4.26683
  Sterimol/B4: 7.87963  Sterimol/L: 18.493 
 
 Surface and Volume Properties
  Accessible surface: 607.385  Positive charged surface: 266.106  Negative charged surface: 335.776  Volume: 317.75
  Hydrophobic surface: 450.934  Hydrophilic surface: 156.451
 
 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.