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MAYBRIDGE-ZINC01037296

 MMsINC code: MMs02152126
Type: Neutral
Formula: C19H17ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(nc(c2)C2CC2)-c2ccccc2)cc1
InChI:   InChI=1/C19H17ClN4O/c20-14-8-10-15(11-9-14)21-19(25)22-18-12-17(13-6-7-13)23-24(18)16-4-2-1-3-5-16/h1-5,8-13H,6-7H2,(H2,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.825 g/mol  logS: -5.0664  SlogP: 5.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040773  Sterimol/B1: 2.44798  Sterimol/B2: 2.92779  Sterimol/B3: 3.03375
  Sterimol/B4: 10.7009  Sterimol/L: 17.189 
 
 Surface and Volume Properties
  Accessible surface: 624.811  Positive charged surface: 312.082  Negative charged surface: 312.729  Volume: 330.875
  Hydrophobic surface: 520.074  Hydrophilic surface: 104.737
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.