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PUBCHEM-ZINC00139560

 MMsINC code: MMs02635320
Type: Neutral
Formula: C17H17ClN4O2
SMILES:   Clc1ccc(NC(=O)NC2=NC(ON2c2ccccc2)(C)C)cc1
InChI:   InChI=1/C17H17ClN4O2/c1-17(2)21-15(22(24-17)14-6-4-3-5-7-14)20-16(23)19-13-10-8-12(18)9-11-13/h3-11H,1-2H3,(H2,19,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.802 g/mol  logS: -5.31743  SlogP: 4.0054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733575  Sterimol/B1: 2.19545  Sterimol/B2: 2.42376  Sterimol/B3: 4.80625
  Sterimol/B4: 9.38811  Sterimol/L: 16.7327 
 
 Surface and Volume Properties
  Accessible surface: 601.372  Positive charged surface: 325.476  Negative charged surface: 275.897  Volume: 315.5
  Hydrophobic surface: 496.473  Hydrophilic surface: 104.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.