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ASINEX-ZINC06677933

 MMsINC code: MMs00442333
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-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2077 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: 0.0716121  Sterimol/B1: 2.66458  Sterimol/B2: 3.38372  Sterimol/B3: 3.43791
  Sterimol/B4: 5.40033  Sterimol/L: 12.7087 
 
 Surface and Volume Properties
  Accessible surface: 395.868  Positive charged surface: 274.025  Negative charged surface: 121.843  Volume: 190.375
  Hydrophobic surface: 273.537  Hydrophilic surface: 122.331
 
 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


MMs00442334
ASINEX-ZINC06677933