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PUBCHEM-ZINC02167271

 MMsINC code: MMs02879214
Type: Neutral
Formula: C13H13ClN4O2
SMILES:   Clc1cc(NC(=O)NNc2ncccc2)c(OC)cc1
InChI:   InChI=1/C13H13ClN4O2/c1-20-11-6-5-9(14)8-10(11)16-13(19)18-17-12-4-2-3-7-15-12/h2-8H,1H3,(H,15,17)(H2,16,18,19)

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Potential Energy
Epot(MMFF94)=76.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.726 g/mol  logS: -2.78713  SlogP: 2.8922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013667  Sterimol/B1: 2.32525  Sterimol/B2: 2.41025  Sterimol/B3: 3.08906
  Sterimol/B4: 8.45645  Sterimol/L: 16.0615 
 
 Surface and Volume Properties
  Accessible surface: 522.528  Positive charged surface: 315.226  Negative charged surface: 207.302  Volume: 255.75
  Hydrophobic surface: 417.974  Hydrophilic surface: 104.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.