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ENAMINE-ZINC05072503

 MMsINC code: MMs01583594
Type: Neutral
Formula: C15H14N4O2
SMILES:   Oc1cc(O)ccc1\C=N\Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C15H14N4O2/c1-19-13-5-3-2-4-12(13)17-15(19)18-16-9-10-6-7-11(20)8-14(10)21/h2-9,20-21H,1H3,(H,17,18)/b16-9+

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Potential Energy
Epot(MMFF94)=72.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -3.19846  SlogP: 2.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498304  Sterimol/B1: 2.02412  Sterimol/B2: 2.21405  Sterimol/B3: 2.51306
  Sterimol/B4: 7.35667  Sterimol/L: 16.941 
 
 Surface and Volume Properties
  Accessible surface: 527.484  Positive charged surface: 351.52  Negative charged surface: 175.964  Volume: 266.125
  Hydrophobic surface: 376.365  Hydrophilic surface: 151.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.