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NCID-ZINC01586128

 MMsINC code: MMs02242330
Type: Neutral
Formula: C17H21ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(nc(c2)C2CC2)C(C)(C)C)cc1
InChI:   InChI=1/C17H21ClN4O/c1-17(2,3)22-15(10-14(21-22)11-4-5-11)20-16(23)19-13-8-6-12(18)7-9-13/h6-11H,4-5H2,1-3H3,(H2,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.835 g/mol  logS: -4.22417  SlogP: 5.1244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685903  Sterimol/B1: 2.3332  Sterimol/B2: 2.62628  Sterimol/B3: 4.90573
  Sterimol/B4: 9.18591  Sterimol/L: 16.1471 
 
 Surface and Volume Properties
  Accessible surface: 598.013  Positive charged surface: 335.874  Negative charged surface: 262.139  Volume: 321
  Hydrophobic surface: 453.329  Hydrophilic surface: 144.684
 
 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.