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PUBCHEM-ZINC05591649

 MMsINC code: MMs03316166
Type: Neutral
Formula: C11H15ClN5+
SMILES:   Clc1cc(ccc1)-c1n[nH][n+](n1)N(CC)CC
InChI:   InChI=1/C11H14ClN5/c1-3-16(4-2)17-14-11(13-15-17)9-6-5-7-10(12)8-9/h5-8H,3-4H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=91.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.729 g/mol  logS: -3.05232  SlogP: 1.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514217  Sterimol/B1: 2.12441  Sterimol/B2: 2.52479  Sterimol/B3: 4.07735
  Sterimol/B4: 6.18969  Sterimol/L: 14.0869 
 
 Surface and Volume Properties
  Accessible surface: 481.043  Positive charged surface: 278.128  Negative charged surface: 202.916  Volume: 240.5
  Hydrophobic surface: 382.132  Hydrophilic surface: 98.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.