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CHEMBLOCK-ZINC03158522

 MMsINC code: MMs00537288
Type: Neutral
Formula: C19H11N3O6
SMILES:   O=C1N(C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=O)[O-])cc2)c1cc(
ccc1)C
InChI:   InChI=1/C19H11N3O6/c1-10-3-2-4-11(9-10)20-18(23)12-5-7-14(21(25)26)17-15(22(27)28)8-6-13(16(12)17)19(20)24/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=181.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.312 g/mol  logS: -7.69085  SlogP: 3.76522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778435  Sterimol/B1: 2.25791  Sterimol/B2: 4.71184  Sterimol/B3: 4.95966
  Sterimol/B4: 6.0729  Sterimol/L: 15.7415 
 
 Surface and Volume Properties
  Accessible surface: 548.35  Positive charged surface: 231.742  Negative charged surface: 306.386  Volume: 309.875
  Hydrophobic surface: 370.75  Hydrophilic surface: 177.6
 
 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.