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ENAMINE-ZINC00301596

 MMsINC code: MMs01228224
Type: Neutral
Formula: C19H16N4O2
SMILES:   O(C)c1cc(O)c(cc1)-c1n[nH]cc1-c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C19H16N4O2/c1-25-15-7-8-16(18(24)9-15)19-17(11-20-22-19)13-10-21-23(12-13)14-5-3-2-4-6-14/h2-12,24H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=98.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.48482  SlogP: 3.6436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728154  Sterimol/B1: 2.40756  Sterimol/B2: 2.81035  Sterimol/B3: 4.3642
  Sterimol/B4: 10.5533  Sterimol/L: 15.3798 
 
 Surface and Volume Properties
  Accessible surface: 581.97  Positive charged surface: 358.059  Negative charged surface: 220.026  Volume: 314.75
  Hydrophobic surface: 428.896  Hydrophilic surface: 153.074
 
 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.