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CHEMBLOCK-ZINC03044963

 MMsINC code: MMs00535039
Type: Neutral
Formula: C20H14N4O6
SMILES:   O=C1N(Nc2cc(C)c(cc2)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=
O)[O-])cc2
InChI:   InChI=1/C20H14N4O6/c1-10-3-4-12(9-11(10)2)21-22-19(25)13-5-7-15(23(27)28)18-16(24(29)30)8-6-14(17(13)18)20(22)26/h3-9,21H,1-2H3

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Potential Energy
Epot(MMFF94)=201.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.354 g/mol  logS: -7.86206  SlogP: 3.89614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724047  Sterimol/B1: 2.51823  Sterimol/B2: 3.58485  Sterimol/B3: 5.30085
  Sterimol/B4: 6.05842  Sterimol/L: 17.1469 
 
 Surface and Volume Properties
  Accessible surface: 587.865  Positive charged surface: 257.41  Negative charged surface: 321.474  Volume: 338.625
  Hydrophobic surface: 383.829  Hydrophilic surface: 204.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.