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ENAMINE-ZINC03265893

 MMsINC code: MMs01339621
Type: Neutral
Formula: C16H15N3O2
SMILES:   O(C)C1(NC(=O)NN=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H15N3O2/c1-21-16(13-10-6-3-7-11-13)14(18-19-15(20)17-16)12-8-4-2-5-9-12/h2-11H,1H3,(H2,17,19,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.02561  SlogP: 2.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408165  Sterimol/B1: 2.53888  Sterimol/B2: 5.35638  Sterimol/B3: 5.49977
  Sterimol/B4: 6.87615  Sterimol/L: 12.0547 
 
 Surface and Volume Properties
  Accessible surface: 486.98  Positive charged surface: 288.69  Negative charged surface: 198.29  Volume: 267.625
  Hydrophobic surface: 374.746  Hydrophilic surface: 112.234
 
 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.