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ASINEX-ZINC04453944

 MMsINC code: MMs00337955
Type: Neutral
Formula: C14H15ClN4O2
SMILES:   Clc1ccccc1NC(=O)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C14H15ClN4O2/c15-11-4-1-2-5-12(11)18-14(21)13(20)17-6-3-8-19-9-7-16-10-19/h1-2,4-5,7,9-10H,3,6,8H2,(H,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=62.3578 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: 0.027063  Sterimol/B1: 2.54336  Sterimol/B2: 3.33477  Sterimol/B3: 3.7456
  Sterimol/B4: 6.46098  Sterimol/L: 18.2978 
 
 Surface and Volume Properties
  Accessible surface: 557.184  Positive charged surface: 344.226  Negative charged surface: 212.958  Volume: 278.5
  Hydrophobic surface: 431.391  Hydrophilic surface: 125.793
 
 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.