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ENAMINE-ZINC03471904

 MMsINC code: MMs01461629
Type: Neutral
Formula: C14H19N3O3
SMILES:   O(CCC(C)C)c1ccc(cc1)\C=N\NC(=O)C(=O)N
InChI:   InChI=1/C14H19N3O3/c1-10(2)7-8-20-12-5-3-11(4-6-12)9-16-17-14(19)13(15)18/h3-6,9-10H,7-8H2,1-2H3,(H2,15,18)(H,17,19)/b16-9+

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Potential Energy
Epot(MMFF94)=80.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -3.65861  SlogP: 1.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143783  Sterimol/B1: 2.36531  Sterimol/B2: 3.58021  Sterimol/B3: 3.74716
  Sterimol/B4: 5.74175  Sterimol/L: 19.1107 
 
 Surface and Volume Properties
  Accessible surface: 561.078  Positive charged surface: 365.108  Negative charged surface: 195.97  Volume: 270.25
  Hydrophobic surface: 316.251  Hydrophilic surface: 244.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.