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CHEMBRIDGE-ZINC04842698

 MMsINC code: MMs00800043
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1ccc(cc1NC(=O)CC(C)C)-c1oc2cccnc2n1
InChI:   InChI=1/C17H16ClN3O2/c1-10(2)8-15(22)20-13-9-11(5-6-12(13)18)17-21-16-14(23-17)4-3-7-19-16/h3-7,9-10H,8H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -7.32798  SlogP: 4.5278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342525  Sterimol/B1: 1.969  Sterimol/B2: 3.84539  Sterimol/B3: 4.55559
  Sterimol/B4: 8.06163  Sterimol/L: 16.7109 
 
 Surface and Volume Properties
  Accessible surface: 580.772  Positive charged surface: 347.662  Negative charged surface: 233.11  Volume: 300.5
  Hydrophobic surface: 450.867  Hydrophilic surface: 129.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.