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ENAMINE-ZINC00090377

 MMsINC code: MMs01223741
Type: Neutral
Formula: C13H12ClN4+
SMILES:   Clc1cc(NCc2[nH+]c3n(c2)C=CC=N3)ccc1
InChI:   InChI=1/C13H11ClN4/c14-10-3-1-4-11(7-10)16-8-12-9-18-6-2-5-15-13(18)17-12/h1-7,9,16H,8H2/p+1

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Potential Energy
Epot(MMFF94)=21.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.72 g/mol  logS: -3.49028  SlogP: 3.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365373  Sterimol/B1: 2.19563  Sterimol/B2: 2.38985  Sterimol/B3: 3.71326
  Sterimol/B4: 5.51007  Sterimol/L: 15.9207 
 
 Surface and Volume Properties
  Accessible surface: 491.73  Positive charged surface: 316.858  Negative charged surface: 174.871  Volume: 240.25
  Hydrophobic surface: 353.34  Hydrophilic surface: 138.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01223742
ENAMINE-ZINC00090377