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ENAMINE-ZINC07141500

 MMsINC code: MMs01723175
Type: Neutral
Formula: C14H17N3O2
SMILES:   OC(C)c1nc2c(n1CC(=O)NC1CC1)cccc2
InChI:   InChI=1/C14H17N3O2/c1-9(18)14-16-11-4-2-3-5-12(11)17(14)8-13(19)15-10-6-7-10/h2-5,9-10,18H,6-8H2,1H3,(H,15,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.35359  SlogP: 1.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923656  Sterimol/B1: 2.50649  Sterimol/B2: 2.57319  Sterimol/B3: 4.11015
  Sterimol/B4: 9.18424  Sterimol/L: 13.5396 
 
 Surface and Volume Properties
  Accessible surface: 510.021  Positive charged surface: 319.191  Negative charged surface: 190.831  Volume: 256.5
  Hydrophobic surface: 342.042  Hydrophilic surface: 167.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.