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PUBCHEM-ZINC06625314

 MMsINC code: MMs03827625
Type: Ionized
Formula: C10H13ClN3+
SMILES:   Clc1ncc(cc1)C[NH+](CCC#N)C
InChI:   InChI=1/C10H12ClN3/c1-14(6-2-5-12)8-9-3-4-10(11)13-7-9/h3-4,7H,2,6,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.688 g/mol  logS: -1.27864  SlogP: 0.929784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106335  Sterimol/B1: 2.29869  Sterimol/B2: 2.42528  Sterimol/B3: 4.29988
  Sterimol/B4: 4.9129  Sterimol/L: 15.4553 
 
 Surface and Volume Properties
  Accessible surface: 429.356  Positive charged surface: 263.202  Negative charged surface: 166.154  Volume: 208.625
  Hydrophobic surface: 291.76  Hydrophilic surface: 137.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03827624
PUBCHEM-ZINC06625314