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ASINEX-ZINC00236864

 MMsINC code: MMs00096010
Type: Neutral
Formula: C13H9N3O3
SMILES:   Oc1ccc(cc1)-c1[nH]c2c(n1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H9N3O3/c17-10-4-1-8(2-5-10)13-14-11-6-3-9(16(18)19)7-12(11)15-13/h1-7,17H,(H,14,15)

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Potential Energy
Epot(MMFF94)=55.1415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.233 g/mol  logS: -4.91852  SlogP: 2.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00170604  Sterimol/B1: 2.12081  Sterimol/B2: 2.20623  Sterimol/B3: 2.79893
  Sterimol/B4: 5.50665  Sterimol/L: 16.0166 
 
 Surface and Volume Properties
  Accessible surface: 451.502  Positive charged surface: 215.44  Negative charged surface: 236.062  Volume: 222.75
  Hydrophobic surface: 283.062  Hydrophilic surface: 168.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.