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NCID-ZINC04758696

 MMsINC code: MMs02400882
Type: Neutral
Formula: C17H19N4+
SMILES:   [NH2+]=C(N\N=C(/C=C(\C)/c1ccccc1)\c1ccccc1)N
InChI:   InChI=1/C17H18N4/c1-13(14-8-4-2-5-9-14)12-16(20-21-17(18)19)15-10-6-3-7-11-15/h2-12H,1H3,(H4,18,19,21)/p+1/b13-12+,20-16+

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Potential Energy
Epot(MMFF94)=24.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.79675  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105713  Sterimol/B1: 3.33615  Sterimol/B2: 3.65286  Sterimol/B3: 4.04193
  Sterimol/B4: 9.58269  Sterimol/L: 14.6122 
 
 Surface and Volume Properties
  Accessible surface: 553.921  Positive charged surface: 349.292  Negative charged surface: 204.629  Volume: 293.5
  Hydrophobic surface: 413.087  Hydrophilic surface: 140.834
 
 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


MMs02400883
NCID-ZINC04758696