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AURORAFEINCHEMIE-ZINC06664915

 MMsINC code: MMs00477655
Type: Neutral
Formula: C12H10Cl2N3+
SMILES:   ClC=1n2c3c([nH+]c2N=CC=1CCCl)cccc3
InChI:   InChI=1/C12H9Cl2N3/c13-6-5-8-7-15-12-16-9-3-1-2-4-10(9)17(12)11(8)14/h1-4,7H,5-6H2/p+1

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Potential Energy
Epot(MMFF94)=-1.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.139 g/mol  logS: -4.63102  SlogP: 3.2076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312038  Sterimol/B1: 2.76656  Sterimol/B2: 2.85008  Sterimol/B3: 3.944
  Sterimol/B4: 4.62014  Sterimol/L: 14.8328 
 
 Surface and Volume Properties
  Accessible surface: 444.8  Positive charged surface: 230.471  Negative charged surface: 214.329  Volume: 230.5
  Hydrophobic surface: 272.931  Hydrophilic surface: 171.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00477656
AURORAFEINCHEMIE-ZINC06664915