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CHEMBRIDGE-ZINC00206329

 MMsINC code: MMs00595619
Type: Neutral
Formula: C15H14ClN3O2
SMILES:   Clc1ccc(cc1)Cn1cc2c(N(C)C(=O)N(C)C2=O)c1
InChI:   InChI=1/C15H14ClN3O2/c1-17-13-9-19(7-10-3-5-11(16)6-4-10)8-12(13)14(20)18(2)15(17)21/h3-6,8-9H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.749 g/mol  logS: -2.56534  SlogP: 3.098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110385  Sterimol/B1: 1.969  Sterimol/B2: 4.13416  Sterimol/B3: 4.61198
  Sterimol/B4: 7.21865  Sterimol/L: 15.084 
 
 Surface and Volume Properties
  Accessible surface: 516.522  Positive charged surface: 310.209  Negative charged surface: 206.314  Volume: 275.5
  Hydrophobic surface: 409.618  Hydrophilic surface: 106.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.