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COMGENEX-ZINC06710097

MMsINC code: MMs01190790

Type: Neutral
Formula: C16H14ClN3O2
SMILES:   Clc1cc(NC(=O)C(C)C)ccc1-c1oc2cccnc2n1
InChI:   InChI=1/C16H14ClN3O2/c1-9(2)15(21)19-10-5-6-11(12(17)8-10)16-20-14-13(22-16)4-3-7-18-14/h3-9H,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.76 g/mol  logS: -6.49931  SlogP: 4.1377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122307  Sterimol/B1: 2.55416  Sterimol/B2: 3.15072  Sterimol/B3: 3.19463
  Sterimol/B4: 5.39865  Sterimol/L: 17.9225 
 
 Surface and Volume Properties
  Accessible surface: 548.96  Positive charged surface: 324.878  Negative charged surface: 224.082  Volume: 284.125
  Hydrophobic surface: 421.394  Hydrophilic surface: 127.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.