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ASINEX-ZINC00800884

 MMsINC code: MMs00170126
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1ccc(OC)cc1)N
InChI:   InChI=1/C14H12N4O3/c1-20-10-6-4-9(5-7-10)13(19)18-14(15)16-12(17-18)11-3-2-8-21-11/h2-8H,1H3,(H2,15,16,17)

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Potential Energy
Epot(MMFF94)=98.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -4.65871  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448543  Sterimol/B1: 2.33457  Sterimol/B2: 2.41238  Sterimol/B3: 3.18882
  Sterimol/B4: 8.20138  Sterimol/L: 14.5027 
 
 Surface and Volume Properties
  Accessible surface: 516.587  Positive charged surface: 313.66  Negative charged surface: 202.927  Volume: 252.625
  Hydrophobic surface: 361.876  Hydrophilic surface: 154.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.