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NCID-ZINC01694229

 MMsINC code: MMs02325486
Type: Neutral
Formula: C14H15N4+
SMILES:   [NH2+]=C(NN=C(c1ccccc1)c1ccccc1)N
InChI:   InChI=1/C14H14N4/c15-14(16)18-17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H4,15,16,18)/p+1

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Potential Energy
Epot(MMFF94)=15.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -3.96053  SlogP: 0.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106977  Sterimol/B1: 3.36045  Sterimol/B2: 3.47044  Sterimol/B3: 3.62046
  Sterimol/B4: 8.33676  Sterimol/L: 13.1076 
 
 Surface and Volume Properties
  Accessible surface: 491.739  Positive charged surface: 313.406  Negative charged surface: 178.334  Volume: 245.75
  Hydrophobic surface: 345.978  Hydrophilic surface: 145.761
 
 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


MMs02325487
NCID-ZINC01694229