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ENAMINE-ZINC03228743

 MMsINC code: MMs01317825
Type: Tautomer
Formula: C17H16ClN3O2
SMILES:   Clc1cc(-n2nc(c3c2NC2C(C3=O)C(=O)CCC2)C)ccc1
InChI:   InChI=1/C17H16ClN3O2/c1-9-14-16(23)15-12(6-3-7-13(15)22)19-17(14)21(20-9)11-5-2-4-10(18)8-11/h2,4-5,8,12,15,19H,3,6-7H2,1H3/t12-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -3.67007  SlogP: 3.18012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139121  Sterimol/B1: 2.09572  Sterimol/B2: 3.69319  Sterimol/B3: 4.12461
  Sterimol/B4: 8.63625  Sterimol/L: 14.0844 
 
 Surface and Volume Properties
  Accessible surface: 528.609  Positive charged surface: 276.414  Negative charged surface: 252.195  Volume: 293.75
  Hydrophobic surface: 438.383  Hydrophilic surface: 90.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01317824
ENAMINE-ZINC03228743