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CHEMDIV-ZINC06821930

 MMsINC code: MMs01044150
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1c(nnc1C(=O)NC(C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-12(13-8-4-2-5-9-13)18-15(21)17-20-19-16(22-17)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -5.42497  SlogP: 3.3231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343769  Sterimol/B1: 2.17672  Sterimol/B2: 2.29981  Sterimol/B3: 4.91651
  Sterimol/B4: 6.23994  Sterimol/L: 18.0737 
 
 Surface and Volume Properties
  Accessible surface: 556.849  Positive charged surface: 294.31  Negative charged surface: 262.539  Volume: 284.75
  Hydrophobic surface: 425.55  Hydrophilic surface: 131.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.