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ASINEX-ZINC04298802

 MMsINC code: MMs00323427
Type: Ionized
Formula: C11H14N3O+
SMILES:   o1nc(C[NH2+]Cc2ccccc2)c(n1)C
InChI:   InChI=1/C11H13N3O/c1-9-11(14-15-13-9)8-12-7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=18.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -1.97437  SlogP: 1.17442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777723  Sterimol/B1: 2.93259  Sterimol/B2: 3.28418  Sterimol/B3: 3.4692
  Sterimol/B4: 4.50199  Sterimol/L: 14.7027 
 
 Surface and Volume Properties
  Accessible surface: 439.438  Positive charged surface: 283.593  Negative charged surface: 155.845  Volume: 206.875
  Hydrophobic surface: 335.231  Hydrophilic surface: 104.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00323426
ASINEX-ZINC04298802