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CHEMBLOCK-ZINC03044970

 MMsINC code: MMs00535040
Type: Neutral
Formula: C19H12N4O6
SMILES:   O=C1N(Nc2cc(ccc2)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3c([N+](=O)[
O-])cc2
InChI:   InChI=1/C19H12N4O6/c1-10-3-2-4-11(9-10)20-21-18(24)12-5-7-14(22(26)27)17-15(23(28)29)8-6-13(16(12)17)19(21)25/h2-9,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.327 g/mol  logS: -7.38814  SlogP: 3.58772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598385  Sterimol/B1: 3.31459  Sterimol/B2: 4.22841  Sterimol/B3: 4.85432
  Sterimol/B4: 4.93648  Sterimol/L: 17.0899 
 
 Surface and Volume Properties
  Accessible surface: 568.419  Positive charged surface: 241.626  Negative charged surface: 319.006  Volume: 322.5
  Hydrophobic surface: 363.181  Hydrophilic surface: 205.238
 
 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.