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IBS-ZINC00509613

 MMsINC code: MMs01743377
Type: Neutral
Formula: C13H13ClN4
SMILES:   Clc1nnc(NN=C2CCCC2)c2c1cccc2
InChI:   InChI=1/C13H13ClN4/c14-12-10-7-3-4-8-11(10)13(18-16-12)17-15-9-5-1-2-6-9/h3-4,7-8H,1-2,5-6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=91.4127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.728 g/mol  logS: -3.8234  SlogP: 3.6251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180902  Sterimol/B1: 2.56342  Sterimol/B2: 2.60562  Sterimol/B3: 3.06513
  Sterimol/B4: 7.10362  Sterimol/L: 14.3675 
 
 Surface and Volume Properties
  Accessible surface: 479.515  Positive charged surface: 247.881  Negative charged surface: 220.563  Volume: 239.25
  Hydrophobic surface: 396.566  Hydrophilic surface: 82.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.