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PUBCHEM-ZINC03716231

 MMsINC code: MMs03055456
Type: Ionized
Formula: C9H14ClN4+
SMILES:   Clc1nc(N2CCC[NH2+]CC2)ccn1
InChI:   InChI=1/C9H13ClN4/c10-9-12-4-2-8(13-9)14-6-1-3-11-5-7-14/h2,4,11H,1,3,5-7H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.692 g/mol  logS: -1.9556  SlogP: -0.0965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.220735  Sterimol/B1: 2.72736  Sterimol/B2: 3.31499  Sterimol/B3: 3.68839
  Sterimol/B4: 6.04764  Sterimol/L: 10.3798 
 
 Surface and Volume Properties
  Accessible surface: 398.892  Positive charged surface: 288.998  Negative charged surface: 109.894  Volume: 201.5
  Hydrophobic surface: 302.488  Hydrophilic surface: 96.404
 
 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:


MMs03055455
PUBCHEM-ZINC03716231