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NCID-ZINC04707667

 MMsINC code: MMs02395608
Type: Neutral
Formula: C9H14N5+
SMILES:   [NH2+]=C(N\N=C(/C)\c1ccc(N)cc1)N
InChI:   InChI=1/C9H13N5/c1-6(13-14-9(11)12)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H4,11,12,14)/p+1/b13-6+

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Potential Energy
Epot(MMFF94)=-5.87304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -1.92087  SlogP: -1.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370687  Sterimol/B1: 2.51146  Sterimol/B2: 3.01126  Sterimol/B3: 3.33018
  Sterimol/B4: 5.0201  Sterimol/L: 13.8093 
 
 Surface and Volume Properties
  Accessible surface: 427.622  Positive charged surface: 309.16  Negative charged surface: 118.462  Volume: 193.375
  Hydrophobic surface: 207.344  Hydrophilic surface: 220.278
 
 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


MMs02395609
NCID-ZINC04707667