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MAYBRIDGE-ZINC00148172

 MMsINC code: MMs02141140
Type: Neutral
Formula: C16H21ClN4O
SMILES:   Clc1cccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)C)c1C
InChI:   InChI=1/C16H21ClN4O/c1-10-11(17)7-6-8-12(10)18-15(22)19-14-9-13(16(2,3)4)20-21(14)5/h6-9H,1-5H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.824 g/mol  logS: -3.70682  SlogP: 4.68262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512807  Sterimol/B1: 2.95544  Sterimol/B2: 4.12166  Sterimol/B3: 4.12479
  Sterimol/B4: 6.39978  Sterimol/L: 16.7706 
 
 Surface and Volume Properties
  Accessible surface: 583.146  Positive charged surface: 359.583  Negative charged surface: 223.563  Volume: 310.375
  Hydrophobic surface: 478.358  Hydrophilic surface: 104.788
 
 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.