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ASINEX-ZINC00240890

 MMsINC code: MMs00097154
Type: Neutral
Formula: C11H13ClN3+
SMILES:   Clc1cc2[nH]c([nH+]c2cc1)N1CCCC1
InChI:   InChI=1/C11H12ClN3/c12-8-3-4-9-10(7-8)14-11(13-9)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.90516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.699 g/mol  logS: -3.59601  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356879  Sterimol/B1: 2.82074  Sterimol/B2: 2.95517  Sterimol/B3: 3.28455
  Sterimol/B4: 4.73944  Sterimol/L: 13.6177 
 
 Surface and Volume Properties
  Accessible surface: 427.04  Positive charged surface: 276.057  Negative charged surface: 150.984  Volume: 209
  Hydrophobic surface: 362.434  Hydrophilic surface: 64.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00097155
ASINEX-ZINC00240890