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ENAMINE-ZINC05827929

 MMsINC code: MMs01641804
Type: Neutral
Formula: C16H15N3O3
SMILES:   O(C)c1cc(OC)ccc1C(=O)Nc1cc2[nH]ncc2cc1
InChI:   InChI=1/C16H15N3O3/c1-21-12-5-6-13(15(8-12)22-2)16(20)18-11-4-3-10-9-17-19-14(10)7-11/h3-9H,1-2H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=104.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -3.73835  SlogP: 2.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234578  Sterimol/B1: 2.40374  Sterimol/B2: 2.57215  Sterimol/B3: 3.2462
  Sterimol/B4: 7.58669  Sterimol/L: 17.2844 
 
 Surface and Volume Properties
  Accessible surface: 535.507  Positive charged surface: 380.539  Negative charged surface: 149.486  Volume: 275.75
  Hydrophobic surface: 427.608  Hydrophilic surface: 107.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.