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NCID-ZINC01697185

 MMsINC code: MMs02327808
Type: Neutral
Formula: C17H19N4+
SMILES:   [NH2+]=C(N\N=C(/C=C/c1ccccc1)\c1ccc(cc1)C)N
InChI:   InChI=1/C17H18N4/c1-13-7-10-15(11-8-13)16(20-21-17(18)19)12-9-14-5-3-2-4-6-14/h2-12H,1H3,(H4,18,19,21)/p+1/b12-9+,20-16+

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Potential Energy
Epot(MMFF94)=19.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.367 g/mol  logS: -4.94027  SlogP: 1.07592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354902  Sterimol/B1: 2.82906  Sterimol/B2: 2.9893  Sterimol/B3: 3.00421
  Sterimol/B4: 9.45918  Sterimol/L: 15.4962 
 
 Surface and Volume Properties
  Accessible surface: 568.596  Positive charged surface: 361.518  Negative charged surface: 207.078  Volume: 294.875
  Hydrophobic surface: 418.828  Hydrophilic surface: 149.768
 
 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


MMs02327809
NCID-ZINC01697185