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ENAMINE-ZINC05072380

 MMsINC code: MMs01583441
Type: Tautomer
Formula: C15H16N2O3
SMILES:   Oc1cc(ccc1O)CC1=NC=2N(CCCCC=2)C1=O
InChI:   InChI=1/C15H16N2O3/c18-12-6-5-10(9-13(12)19)8-11-15(20)17-7-3-1-2-4-14(17)16-11/h4-6,9,18-19H,1-3,7-8H2

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Potential Energy
Epot(MMFF94)=70.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.39918  SlogP: 1.94877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960508  Sterimol/B1: 2.46786  Sterimol/B2: 4.55973  Sterimol/B3: 4.61573
  Sterimol/B4: 5.53721  Sterimol/L: 14.6429 
 
 Surface and Volume Properties
  Accessible surface: 503.195  Positive charged surface: 347.658  Negative charged surface: 155.537  Volume: 255.75
  Hydrophobic surface: 335.535  Hydrophilic surface: 167.66
 
 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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Parent related molecule:


MMs01583440
ENAMINE-ZINC05072380