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PUBCHEM-ZINC00399258

 MMsINC code: MMs02675099
Type: Neutral
Formula: C12H11ClN4O2
SMILES:   Clc1cc(OC)c(NC(=O)Nc2nccnc2)cc1
InChI:   InChI=1/C12H11ClN4O2/c1-19-10-6-8(13)2-3-9(10)16-12(18)17-11-7-14-4-5-15-11/h2-7H,1H3,(H2,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.699 g/mol  logS: -1.8317  SlogP: 2.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198712  Sterimol/B1: 2.41952  Sterimol/B2: 2.57047  Sterimol/B3: 3.03325
  Sterimol/B4: 7.12806  Sterimol/L: 15.2325 
 
 Surface and Volume Properties
  Accessible surface: 491.439  Positive charged surface: 341.758  Negative charged surface: 149.681  Volume: 242.625
  Hydrophobic surface: 392.202  Hydrophilic surface: 99.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.