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ASINEX-ZINC04384221

 MMsINC code: MMs00328799
Type: Neutral
Formula: C12H16N3+
SMILES:   [NH3+]C(c1c(n[nH]c1C)C)c1ccccc1
InChI:   InChI=1/C12H15N3/c1-8-11(9(2)15-14-8)12(13)10-6-4-3-5-7-10/h3-7,12H,13H2,1-2H3,(H,14,15)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -1.85613  SlogP: 1.45334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311637  Sterimol/B1: 2.70873  Sterimol/B2: 3.98837  Sterimol/B3: 4.02001
  Sterimol/B4: 6.0999  Sterimol/L: 11.69 
 
 Surface and Volume Properties
  Accessible surface: 417.086  Positive charged surface: 274.957  Negative charged surface: 142.129  Volume: 216
  Hydrophobic surface: 302.34  Hydrophilic surface: 114.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00328800
ASINEX-ZINC04384221