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NCID-ZINC01694514

 MMsINC code: MMs02325691
Type: Neutral
Formula: C8H10ClN4+
SMILES:   Clc1cc(ccc1)\C=N\NC(=[NH2+])N
InChI:   InChI=1/C8H9ClN4/c9-7-3-1-2-6(4-7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/p+1/b12-5+

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Potential Energy
Epot(MMFF94)=-21.1591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.649 g/mol  logS: -2.62812  SlogP: -0.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.74065e-07  Sterimol/B1: 2.09752  Sterimol/B2: 2.09868  Sterimol/B3: 3.99304
  Sterimol/B4: 5.00072  Sterimol/L: 13.2973 
 
 Surface and Volume Properties
  Accessible surface: 405.128  Positive charged surface: 239.631  Negative charged surface: 165.497  Volume: 182.25
  Hydrophobic surface: 226.516  Hydrophilic surface: 178.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02325692
NCID-ZINC01694514