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NCID-ZINC01670973

 MMsINC code: MMs02306982
Type: Neutral
Formula: C12H16Cl2N3+
SMILES:   Clc1cc2n(cnc2cc1Cl)CCC[NH+](C)C
InChI:   InChI=1/C12H15Cl2N3/c1-16(2)4-3-5-17-8-15-11-6-9(13)10(14)7-12(11)17/h6-8H,3-5H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=28.5394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.187 g/mol  logS: -3.24244  SlogP: 2.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829435  Sterimol/B1: 2.18805  Sterimol/B2: 4.17352  Sterimol/B3: 4.73929
  Sterimol/B4: 6.15822  Sterimol/L: 14.682 
 
 Surface and Volume Properties
  Accessible surface: 497.581  Positive charged surface: 315.99  Negative charged surface: 181.592  Volume: 255.5
  Hydrophobic surface: 411.451  Hydrophilic surface: 86.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02306983
NCID-ZINC01670973