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PUBCHEM-ZINC02897789

 MMsINC code: MMs02955967
Type: Neutral
Formula: C18H12ClN3O7
SMILES:   Clc1cc2N(C=C(C(OCC)=O)C(=O)c2cc1[N+](=O)[O-])c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C18H12ClN3O7/c1-2-29-18(24)13-9-20(10-3-5-11(6-4-10)21(25)26)15-8-14(19)16(22(27)28)7-12(15)17(13)23/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.761 g/mol  logS: -6.92219  SlogP: 3.9378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518761  Sterimol/B1: 3.35623  Sterimol/B2: 3.62195  Sterimol/B3: 3.62481
  Sterimol/B4: 9.12524  Sterimol/L: 17.0034 
 
 Surface and Volume Properties
  Accessible surface: 624.73  Positive charged surface: 271.493  Negative charged surface: 353.237  Volume: 333.875
  Hydrophobic surface: 379.664  Hydrophilic surface: 245.066
 
 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.