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NCID-ZINC04775280

 MMsINC code: MMs02404022
Type: Neutral
Formula: C14H16N5+
SMILES:   [NH2+]=C(N\N=C(\c1ccccc1N)/c1ccccc1)N
InChI:   InChI=1/C14H15N5/c15-12-9-5-4-8-11(12)13(18-19-14(16)17)10-6-2-1-3-7-10/h1-9H,15H2,(H4,16,17,19)/p+1/b18-13+

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Potential Energy
Epot(MMFF94)=29.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -3.68141  SlogP: -0.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166557  Sterimol/B1: 3.28398  Sterimol/B2: 3.64026  Sterimol/B3: 3.7663
  Sterimol/B4: 8.23011  Sterimol/L: 13.0601 
 
 Surface and Volume Properties
  Accessible surface: 499.445  Positive charged surface: 336.524  Negative charged surface: 162.922  Volume: 255.125
  Hydrophobic surface: 309.476  Hydrophilic surface: 189.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02404023
NCID-ZINC04775280