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MAYBRIDGE-ZINC04301120

 MMsINC code: MMs02164292
Type: Neutral
Formula: C11H11N3O5
SMILES:   O(N=C1CCCC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H11N3O5/c15-13(16)9-5-6-11(10(7-9)14(17)18)19-12-8-3-1-2-4-8/h5-7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.225 g/mol  logS: -3.77845  SlogP: 2.8118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646596  Sterimol/B1: 2.44889  Sterimol/B2: 3.1854  Sterimol/B3: 3.65825
  Sterimol/B4: 6.61997  Sterimol/L: 14.6467 
 
 Surface and Volume Properties
  Accessible surface: 471.043  Positive charged surface: 234.938  Negative charged surface: 236.105  Volume: 223
  Hydrophobic surface: 309.235  Hydrophilic surface: 161.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.