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ASINEX-ZINC04387060

 MMsINC code: MMs00331904
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.56516 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: 0.235791  Sterimol/B1: 2.68702  Sterimol/B2: 2.7201  Sterimol/B3: 5.14313
  Sterimol/B4: 6.25619  Sterimol/L: 13.1687 
 
 Surface and Volume Properties
  Accessible surface: 455.846  Positive charged surface: 284.069  Negative charged surface: 171.777  Volume: 233.25
  Hydrophobic surface: 174.79  Hydrophilic surface: 281.056
 
 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.