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MAYBRIDGE-ZINC04325263

 MMsINC code: MMs02167301
Type: Neutral
Formula: C17H20N4O2
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N(C(C)C)CCC#N)c1C
InChI:   InChI=1/C17H20N4O2/c1-12(2)21(11-7-10-18)17(22)19-15-13(3)23-20-16(15)14-8-5-4-6-9-14/h4-6,8-9,12H,7,11H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=78.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.59083  SlogP: 3.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856842  Sterimol/B1: 2.44381  Sterimol/B2: 3.64427  Sterimol/B3: 3.65136
  Sterimol/B4: 8.78964  Sterimol/L: 16.3515 
 
 Surface and Volume Properties
  Accessible surface: 558.505  Positive charged surface: 313.637  Negative charged surface: 244.868  Volume: 307.75
  Hydrophobic surface: 394.637  Hydrophilic surface: 163.868
 
 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.