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PUBCHEM-ZINC00999876

 MMsINC code: MMs02753258
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C)c1ccc(cc1NC(=O)c1nn(cc1)CC)C
InChI:   InChI=1/C14H17N3O2/c1-4-17-8-7-11(16-17)14(18)15-12-9-10(2)5-6-13(12)19-3/h5-9H,4H2,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=72.5451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.68935  SlogP: 2.73872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249013  Sterimol/B1: 2.69847  Sterimol/B2: 3.21434  Sterimol/B3: 4.3456
  Sterimol/B4: 6.20911  Sterimol/L: 14.4812 
 
 Surface and Volume Properties
  Accessible surface: 520.927  Positive charged surface: 361.872  Negative charged surface: 159.055  Volume: 258.625
  Hydrophobic surface: 416.741  Hydrophilic surface: 104.186
 
 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.