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IFLAB-ZINC04479503

 MMsINC code: MMs02052989
Type: Neutral
Formula: C14H17N3O2
SMILES:   o1c(nnc1NC(=O)C(C)C)-c1cc(ccc1C)C
InChI:   InChI=1/C14H17N3O2/c1-8(2)12(18)15-14-17-16-13(19-14)11-7-9(3)5-6-10(11)4/h5-8H,1-4H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=53.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -5.51448  SlogP: 2.94794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195863  Sterimol/B1: 2.20074  Sterimol/B2: 2.6535  Sterimol/B3: 3.36403
  Sterimol/B4: 7.5303  Sterimol/L: 16.1606 
 
 Surface and Volume Properties
  Accessible surface: 510.26  Positive charged surface: 317.872  Negative charged surface: 192.388  Volume: 254.875
  Hydrophobic surface: 371.204  Hydrophilic surface: 139.056
 
 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.