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ASINEX-ZINC04861684

 MMsINC code: MMs00388299
Type: Neutral
Formula: C18H14N6O3
SMILES:   O=C(Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1nn(cc1[N+](=O)[O-])C
InChI:   InChI=1/C18H14N6O3/c1-23-10-15(24(26)27)16(22-23)18(25)19-12-6-4-5-11(9-12)17-20-13-7-2-3-8-14(13)21-17/h2-10H,1H3,(H,19,25)(H,20,21)

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Potential Energy
Epot(MMFF94)=94.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.349 g/mol  logS: -5.73343  SlogP: 3.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226451  Sterimol/B1: 2.52427  Sterimol/B2: 4.51377  Sterimol/B3: 5.28358
  Sterimol/B4: 6.5792  Sterimol/L: 18.5258 
 
 Surface and Volume Properties
  Accessible surface: 608.591  Positive charged surface: 345.948  Negative charged surface: 262.643  Volume: 318.125
  Hydrophobic surface: 426.797  Hydrophilic surface: 181.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.