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NCID-ZINC01695894

 MMsINC code: MMs02326738
Type: Neutral
Formula: C17H19N4+
SMILES:   [NH2+]=C(N\N=C(\C=C\c1ccc(cc1)C)/c1ccccc1)N
InChI:   InChI=1/C17H18N4/c1-13-7-9-14(10-8-13)11-12-16(20-21-17(18)19)15-5-3-2-4-6-15/h2-12H,1H3,(H4,18,19,21)/p+1/b12-11+,20-16-

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Potential Energy
Epot(MMFF94)=20.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.94027  SlogP: 1.07592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651279  Sterimol/B1: 3.2671  Sterimol/B2: 3.36117  Sterimol/B3: 3.72923
  Sterimol/B4: 8.5407  Sterimol/L: 15.5858 
 
 Surface and Volume Properties
  Accessible surface: 582.622  Positive charged surface: 375.351  Negative charged surface: 207.271  Volume: 294.25
  Hydrophobic surface: 432.377  Hydrophilic surface: 150.245
 
 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


MMs02326739
NCID-ZINC01695894