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ASINEX-ZINC06677935

 MMsINC code: MMs00442337
Type: Ionized
Formula: C10H14N3O+
SMILES:   OC(Cn1c2c(nc1)cccc2)C[NH3+]
InChI:   InChI=1/C10H13N3O/c11-5-8(14)6-13-7-12-9-3-1-2-4-10(9)13/h1-4,7-8,14H,5-6,11H2/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=27.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.242 g/mol  logS: -1.16302  SlogP: -0.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886354  Sterimol/B1: 2.43298  Sterimol/B2: 3.38306  Sterimol/B3: 3.68639
  Sterimol/B4: 5.53103  Sterimol/L: 12.6718 
 
 Surface and Volume Properties
  Accessible surface: 403.402  Positive charged surface: 294.552  Negative charged surface: 108.85  Volume: 194.25
  Hydrophobic surface: 266.09  Hydrophilic surface: 137.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00442336
ASINEX-ZINC06677935