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NCID-ZINC05125301

 MMsINC code: MMs02444410
Type: Neutral
Formula: C12H13N4+
SMILES:   [NH2+]=C(N\N=C/c1c2c(ccc1)cccc2)N
InChI:   InChI=1/C12H12N4/c13-12(14)16-15-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H4,13,14,16)/p+1/b15-8-

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Potential Energy
Epot(MMFF94)=5.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.264 g/mol  logS: -3.77171  SlogP: -0.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158087  Sterimol/B1: 3.03542  Sterimol/B2: 4.18116  Sterimol/B3: 4.76935
  Sterimol/B4: 5.06201  Sterimol/L: 11.957 
 
 Surface and Volume Properties
  Accessible surface: 435.387  Positive charged surface: 286.034  Negative charged surface: 142.082  Volume: 214
  Hydrophobic surface: 275.311  Hydrophilic surface: 160.076
 
 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: no related molecules available.