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ASINEX-ZINC03029119

 MMsINC code: MMs00283833
Type: Neutral
Formula: C18H9N3O6
SMILES:   O=C1N(C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=O)[O-])cc2)c1ccc
cc1
InChI:   InChI=1/C18H9N3O6/c22-17-11-6-8-13(20(24)25)16-14(21(26)27)9-7-12(15(11)16)18(23)19(17)10-4-2-1-3-5-10/h1-9H

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Potential Energy
Epot(MMFF94)=178.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.285 g/mol  logS: -7.21693  SlogP: 3.4568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553095  Sterimol/B1: 3.61786  Sterimol/B2: 3.61803  Sterimol/B3: 4.83668
  Sterimol/B4: 4.83831  Sterimol/L: 15.5618 
 
 Surface and Volume Properties
  Accessible surface: 525.737  Positive charged surface: 210.928  Negative charged surface: 303.419  Volume: 293.875
  Hydrophobic surface: 343.198  Hydrophilic surface: 182.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.