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CHEMBLOCK-ZINC00114472

 MMsINC code: MMs00499836
Type: Neutral
Formula: C14H13ClN3+
SMILES:   Clc1cc(NCc2[nH+]c3n(c2)C=CC=C3)ccc1
InChI:   InChI=1/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-13-10-18-7-2-1-6-14(18)17-13/h1-8,10,16H,9H2/p+1

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Potential Energy
Epot(MMFF94)=48.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.732 g/mol  logS: -3.0429  SlogP: 3.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418098  Sterimol/B1: 2.59678  Sterimol/B2: 2.98826  Sterimol/B3: 3.27775
  Sterimol/B4: 5.10081  Sterimol/L: 15.9269 
 
 Surface and Volume Properties
  Accessible surface: 490.773  Positive charged surface: 300.142  Negative charged surface: 190.631  Volume: 244.75
  Hydrophobic surface: 405.333  Hydrophilic surface: 85.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00499837
CHEMBLOCK-ZINC00114472