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PUBCHEM-ZINC04156563

 MMsINC code: MMs03094461
Type: Neutral
Formula: C14H11ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2cc3c([nH]nc3)cc2)cc1
InChI:   InChI=1/C14H11ClN4O/c15-10-1-3-11(4-2-10)17-14(20)18-12-5-6-13-9(7-12)8-16-19-13/h1-8H,(H,16,19)(H2,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.722 g/mol  logS: -4.26906  SlogP: 3.8603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168531  Sterimol/B1: 2.13451  Sterimol/B2: 3.09961  Sterimol/B3: 3.80918
  Sterimol/B4: 5.21029  Sterimol/L: 16.2906 
 
 Surface and Volume Properties
  Accessible surface: 505.688  Positive charged surface: 268.165  Negative charged surface: 231.753  Volume: 252.125
  Hydrophobic surface: 382.118  Hydrophilic surface: 123.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.