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ENAMINE-ZINC03206433

 MMsINC code: MMs01306166
Type: Neutral
Formula: C15H13ClN4O
SMILES:   Clc1ccc(NC(=O)NCc2nc3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C15H13ClN4O/c16-11-4-6-12(7-5-11)19-15(21)17-9-13-10-20-8-2-1-3-14(20)18-13/h1-8,10H,9H2,(H2,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.749 g/mol  logS: -3.31414  SlogP: 3.6221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309373  Sterimol/B1: 2.77518  Sterimol/B2: 3.24888  Sterimol/B3: 3.36394
  Sterimol/B4: 4.64497  Sterimol/L: 19.023 
 
 Surface and Volume Properties
  Accessible surface: 550.118  Positive charged surface: 282.02  Negative charged surface: 268.098  Volume: 272.875
  Hydrophobic surface: 444.154  Hydrophilic surface: 105.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.