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PUBCHEM-ZINC00205742

 MMsINC code: MMs02639342
Type: Neutral
Formula: C13H12ClN3O
SMILES:   Clc1cc(ccc1)C1CC(=O)Nc2[nH]nc(c12)C
InChI:   InChI=1/C13H12ClN3O/c1-7-12-10(8-3-2-4-9(14)5-8)6-11(18)15-13(12)17-16-7/h2-5,10H,6H2,1H3,(H2,15,16,17,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.712 g/mol  logS: -3.0902  SlogP: 2.84562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313648  Sterimol/B1: 2.12106  Sterimol/B2: 4.08031  Sterimol/B3: 4.25006
  Sterimol/B4: 7.95978  Sterimol/L: 10.8474 
 
 Surface and Volume Properties
  Accessible surface: 445.237  Positive charged surface: 227.395  Negative charged surface: 217.842  Volume: 231.125
  Hydrophobic surface: 320.3  Hydrophilic surface: 124.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.