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CHEMBLOCK-ZINC04726890

 MMsINC code: MMs00574203
Type: Neutral
Formula: C15H15N3O
SMILES:   O(C)c1cc(ccc1)-c1c(C)c(nc(N)c1C#N)C
InChI:   InChI=1/C15H15N3O/c1-9-10(2)18-15(17)13(8-16)14(9)11-5-4-6-12(7-11)19-3/h4-7H,1-3H3,(H2,17,18)

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Potential Energy
Epot(MMFF94)=66.8462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.46043  SlogP: 2.82792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940745  Sterimol/B1: 2.01974  Sterimol/B2: 3.01626  Sterimol/B3: 4.14749
  Sterimol/B4: 7.66821  Sterimol/L: 13.7865 
 
 Surface and Volume Properties
  Accessible surface: 481.155  Positive charged surface: 318.227  Negative charged surface: 161.242  Volume: 252.25
  Hydrophobic surface: 335.24  Hydrophilic surface: 145.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.