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ASINEX-ZINC03880445

 MMsINC code: MMs00291503
Type: Neutral
Formula: C15H13N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1
InChI:   InChI=1/C15H13N3O6/c1-16(2)11-5-3-9(7-12(11)17(21)22)15(20)10-4-6-14(19)13(8-10)18(23)24/h3-8,19H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.284 g/mol  logS: -4.60361  SlogP: 2.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616037  Sterimol/B1: 2.02285  Sterimol/B2: 4.06418  Sterimol/B3: 4.99018
  Sterimol/B4: 5.71991  Sterimol/L: 14.9467 
 
 Surface and Volume Properties
  Accessible surface: 520.705  Positive charged surface: 280.801  Negative charged surface: 239.903  Volume: 278.125
  Hydrophobic surface: 309.576  Hydrophilic surface: 211.129
 
 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.