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NCID-ZINC04758326

 MMsINC code: MMs02400635
Type: Neutral
Formula: C9H13N4+
SMILES:   [NH2+]=C(N\N=C\Cc1ccccc1)N
InChI:   InChI=1/C9H12N4/c10-9(11)13-12-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H4,10,11,13)/p+1/b12-7+

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Potential Energy
Epot(MMFF94)=-18.7519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.231 g/mol  logS: -1.9553  SlogP: -1.12173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084479  Sterimol/B1: 3.19448  Sterimol/B2: 3.62734  Sterimol/B3: 3.82345
  Sterimol/B4: 4.09567  Sterimol/L: 13.7135 
 
 Surface and Volume Properties
  Accessible surface: 421.175  Positive charged surface: 301.659  Negative charged surface: 119.516  Volume: 185.25
  Hydrophobic surface: 241.428  Hydrophilic surface: 179.747
 
 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


MMs02400636
NCID-ZINC04758326