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CHEMBRIDGE-ZINC00333568

 MMsINC code: MMs00608502
Type: Neutral
Formula: C17H17N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1N)-c1ccccc1
InChI:   InChI=1/C17H17N3O2/c1-21-13-9-8-12(10-14(13)22-2)15-16(19-20-17(15)18)11-6-4-3-5-7-11/h3-10H,1-2H3,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=104.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.342 g/mol  logS: -4.77538  SlogP: 3.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250404  Sterimol/B1: 2.34258  Sterimol/B2: 2.4926  Sterimol/B3: 5.79913
  Sterimol/B4: 8.73894  Sterimol/L: 12.7506 
 
 Surface and Volume Properties
  Accessible surface: 534.81  Positive charged surface: 382.869  Negative charged surface: 151.941  Volume: 287.625
  Hydrophobic surface: 404.562  Hydrophilic surface: 130.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.