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ASINEX-ZINC06677761

 MMsINC code: MMs00442119
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(N)c1C
InChI:   InChI=1/C11H13N3O/c1-7-10(13-14-11(7)12)8-3-5-9(15-2)6-4-8/h3-6H,1-2H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=61.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.45909  SlogP: 1.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284938  Sterimol/B1: 2.09696  Sterimol/B2: 2.11138  Sterimol/B3: 3.16883
  Sterimol/B4: 5.89532  Sterimol/L: 14.2767 
 
 Surface and Volume Properties
  Accessible surface: 412.849  Positive charged surface: 277.74  Negative charged surface: 135.109  Volume: 200.625
  Hydrophobic surface: 286.263  Hydrophilic surface: 126.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.