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ASINEX-ZINC04387061

 MMsINC code: MMs00331905
Type: Neutral
Formula: C13H12N4O3
SMILES:   Oc1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C13H12N4O3/c14-13-16-11-10(12(20)17-13)8(5-9(19)15-11)6-1-3-7(18)4-2-6/h1-4,8,18H,5H2,(H4,14,15,16,17,19,20)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.51013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -2.52347  SlogP: -0.3482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251703  Sterimol/B1: 2.70266  Sterimol/B2: 3.07158  Sterimol/B3: 5.27313
  Sterimol/B4: 5.91575  Sterimol/L: 12.8614 
 
 Surface and Volume Properties
  Accessible surface: 458.4  Positive charged surface: 287.407  Negative charged surface: 170.994  Volume: 231.25
  Hydrophobic surface: 173.586  Hydrophilic surface: 284.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.