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ASINEX-ZINC04696904

 MMsINC code: MMs00360604
Type: Neutral
Formula: C15H13N3O4
SMILES:   O1CC1COc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H13N3O4/c19-18(20)13-5-1-11(2-6-13)16-17-12-3-7-14(8-4-12)21-9-15-10-22-15/h1-8,15H,9-10H2/b17-16+/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=90.1634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -4.40977  SlogP: 3.7878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00411989  Sterimol/B1: 2.35804  Sterimol/B2: 2.4522  Sterimol/B3: 2.92331
  Sterimol/B4: 6.09514  Sterimol/L: 19.6989 
 
 Surface and Volume Properties
  Accessible surface: 555.904  Positive charged surface: 263.258  Negative charged surface: 292.646  Volume: 268.375
  Hydrophobic surface: 437.058  Hydrophilic surface: 118.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.