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CHEMBRIDGE-ZINC02478420

 MMsINC code: MMs00710071
Type: Neutral
Formula: C13H15ClN4O
SMILES:   Clc1ccc(NC(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C13H15ClN4O/c14-11-2-4-12(5-3-11)17-13(19)16-6-1-8-18-9-7-15-10-18/h2-5,7,9-10H,1,6,8H2,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=18.0549 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: 0.0307534  Sterimol/B1: 2.89601  Sterimol/B2: 2.92637  Sterimol/B3: 3.64115
  Sterimol/B4: 4.8365  Sterimol/L: 18.9089 
 
 Surface and Volume Properties
  Accessible surface: 530.599  Positive charged surface: 335.132  Negative charged surface: 195.467  Volume: 259.875
  Hydrophobic surface: 428.079  Hydrophilic surface: 102.52
 
 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.