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IFLAB-ZINC04315976

 MMsINC code: MMs02039848
Type: Neutral
Formula: C14H15ClN4O2
SMILES:   Clc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChI:   InChI=1/C14H15ClN4O2/c15-11-2-4-12(5-3-11)18-14(21)13(20)17-6-1-8-19-9-7-16-10-19/h2-5,7,9-10H,1,6,8H2,(H,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=55.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.753 g/mol  logS: -2.98817  SlogP: 1.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292271  Sterimol/B1: 3.06159  Sterimol/B2: 3.19502  Sterimol/B3: 3.96805
  Sterimol/B4: 4.96727  Sterimol/L: 19.4239 
 
 Surface and Volume Properties
  Accessible surface: 561.927  Positive charged surface: 343.565  Negative charged surface: 218.362  Volume: 278.125
  Hydrophobic surface: 429.591  Hydrophilic surface: 132.336
 
 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.