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PUBCHEM-ZINC06161265

 MMsINC code: MMs03572558
Type: Neutral
Formula: C13H15ClN4O
SMILES:   Clc1ccccc1NC(=O)NCCCn1ccnc1
InChI:   InChI=1/C13H15ClN4O/c14-11-4-1-2-5-12(11)17-13(19)16-6-3-8-18-9-7-15-10-18/h1-2,4-5,7,9-10H,3,6,8H2,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=24.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.743 g/mol  logS: -2.65682  SlogP: 3.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305085  Sterimol/B1: 2.53876  Sterimol/B2: 3.17508  Sterimol/B3: 3.65715
  Sterimol/B4: 6.44464  Sterimol/L: 17.7086 
 
 Surface and Volume Properties
  Accessible surface: 525.17  Positive charged surface: 336.356  Negative charged surface: 188.814  Volume: 259.125
  Hydrophobic surface: 430.899  Hydrophilic surface: 94.271
 
 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.