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CHEMBLOCK-ZINC03206793

 MMsINC code: MMs00537726
Type: Neutral
Formula: C20H13N3O6
SMILES:   O=C1N(c2c(cccc2C)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=O)[
O-])cc2
InChI:   InChI=1/C20H13N3O6/c1-10-4-3-5-11(2)18(10)21-19(24)12-6-8-14(22(26)27)17-15(23(28)29)9-7-13(16(12)17)20(21)25/h3-9H,1-2H3

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Potential Energy
Epot(MMFF94)=189.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.339 g/mol  logS: -7.53787  SlogP: 4.07364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148716  Sterimol/B1: 2.18915  Sterimol/B2: 4.58075  Sterimol/B3: 5.06713
  Sterimol/B4: 7.1797  Sterimol/L: 15.5626 
 
 Surface and Volume Properties
  Accessible surface: 557.317  Positive charged surface: 229.823  Negative charged surface: 317.544  Volume: 328.5
  Hydrophobic surface: 393.53  Hydrophilic surface: 163.787
 
 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.