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ASINEX-ZINC06677935

 MMsINC code: MMs00442336
Type: Neutral
Formula: C10H13N3O
SMILES:   OC(CN)Cn1c2c(nc1)cccc2
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/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.18741  SlogP: 0.6223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731284  Sterimol/B1: 2.58073  Sterimol/B2: 3.41629  Sterimol/B3: 3.48732
  Sterimol/B4: 5.3496  Sterimol/L: 12.5206 
 
 Surface and Volume Properties
  Accessible surface: 399.195  Positive charged surface: 273.907  Negative charged surface: 125.288  Volume: 191.125
  Hydrophobic surface: 273.222  Hydrophilic surface: 125.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs00442337
ASINEX-ZINC06677935