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PUBCHEM-ZINC01571387

 MMsINC code: MMs02814855
Type: Neutral
Formula: C11H10N4O5
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H10N4O5/c16-10(7-13-6-5-12-11(13)15(19)20)8-1-3-9(4-2-8)14(17)18/h1-6,10,16H,7H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.224 g/mol  logS: -3.63067  SlogP: 1.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356356  Sterimol/B1: 2.75509  Sterimol/B2: 3.22467  Sterimol/B3: 3.91124
  Sterimol/B4: 4.93077  Sterimol/L: 14.7359 
 
 Surface and Volume Properties
  Accessible surface: 453.248  Positive charged surface: 202.926  Negative charged surface: 250.323  Volume: 227
  Hydrophobic surface: 226.685  Hydrophilic surface: 226.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.