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ASINEX-ZINC04945684

 MMsINC code: MMs00410720
Type: Neutral
Formula: C16H16N3+
SMILES:   [NH2+]1Cc2c([nH]nc2-c2c3c(ccc2)cccc3)CC1
InChI:   InChI=1/C16H15N3/c1-2-6-12-11(4-1)5-3-7-13(12)16-14-10-17-9-8-15(14)18-19-16/h1-7,17H,8-10H2,(H,18,19)/p+1

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Potential Energy
Epot(MMFF94)=55.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.325 g/mol  logS: -4.14688  SlogP: 2.11577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152318  Sterimol/B1: 2.76248  Sterimol/B2: 3.94325  Sterimol/B3: 4.10673
  Sterimol/B4: 7.14656  Sterimol/L: 13.1193 
 
 Surface and Volume Properties
  Accessible surface: 475.559  Positive charged surface: 328.286  Negative charged surface: 138.838  Volume: 253.875
  Hydrophobic surface: 361.812  Hydrophilic surface: 113.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00410721
ASINEX-ZINC04945684