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ENAMINE-ZINC04086044

 MMsINC code: MMs01531209
Type: Neutral
Formula: C14H12N4O
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1[nH]nc(c1)C
InChI:   InChI=1/C14H12N4O/c1-9-8-13(16-15-9)17-18-14-11-5-3-2-4-10(11)6-7-12(14)19/h2-8,19H,1H3,(H,15,16)/b18-17+

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Potential Energy
Epot(MMFF94)=74.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.277 g/mol  logS: -3.8543  SlogP: 3.99232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00497319  Sterimol/B1: 2.16005  Sterimol/B2: 2.51342  Sterimol/B3: 4.66922
  Sterimol/B4: 5.33977  Sterimol/L: 15.2771 
 
 Surface and Volume Properties
  Accessible surface: 483.367  Positive charged surface: 262.599  Negative charged surface: 209.697  Volume: 236.875
  Hydrophobic surface: 396.296  Hydrophilic surface: 87.071
 
 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.