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APOLLO-ZINC03884171

 MMsINC code: MMs00056480
Type: Neutral
Formula: C11H12N2O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c(c1)C
InChI:   InChI=1/C11H12N2O/c1-8-7-11(13-12-8)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=47.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.57987  SlogP: 2.39372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102538  Sterimol/B1: 2.37807  Sterimol/B2: 2.42182  Sterimol/B3: 2.51178
  Sterimol/B4: 5.14874  Sterimol/L: 14.4599 
 
 Surface and Volume Properties
  Accessible surface: 408.395  Positive charged surface: 268.595  Negative charged surface: 139.8  Volume: 190.625
  Hydrophobic surface: 328.354  Hydrophilic surface: 80.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.