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NCID-ZINC01694478

 MMsINC code: MMs02325664
Type: Neutral
Formula: C15H17N4+
SMILES:   [NH2+]=C(N\N=C(\c1ccc(cc1)C)/c1ccccc1)N
InChI:   InChI=1/C15H16N4/c1-11-7-9-13(10-8-11)14(18-19-15(16)17)12-5-3-2-4-6-12/h2-10H,1H3,(H4,16,17,19)/p+1/b18-14+

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Potential Energy
Epot(MMFF94)=16.9762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.329 g/mol  logS: -4.43445  SlogP: 0.41082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768948  Sterimol/B1: 3.36274  Sterimol/B2: 3.46685  Sterimol/B3: 3.63366
  Sterimol/B4: 8.50619  Sterimol/L: 13.6953 
 
 Surface and Volume Properties
  Accessible surface: 518.039  Positive charged surface: 338.776  Negative charged surface: 179.264  Volume: 262.875
  Hydrophobic surface: 371.592  Hydrophilic surface: 146.447
 
 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


MMs02325665
NCID-ZINC01694478