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ASINEX-ZINC04384312

 MMsINC code: MMs00328957
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccccc1-c1n[nH]c(N)c1C
InChI:   InChI=1/C11H13N3O/c1-7-10(13-14-11(7)12)8-5-3-4-6-9(8)15-2/h3-6H,1-2H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=66.2903 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: 0.0742435  Sterimol/B1: 2.15334  Sterimol/B2: 3.45576  Sterimol/B3: 3.99465
  Sterimol/B4: 6.39246  Sterimol/L: 11.7222 
 
 Surface and Volume Properties
  Accessible surface: 414.474  Positive charged surface: 284.768  Negative charged surface: 129.706  Volume: 201.125
  Hydrophobic surface: 295.844  Hydrophilic surface: 118.63
 
 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.