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PUBCHEM-ZINC05116528

 MMsINC code: MMs03204257
Type: Neutral
Formula: C11H10N4O3
SMILES:   Oc1ccc(\N=C\c2ncc([N+](=O)[O-])n2C)cc1
InChI:   InChI=1/C11H10N4O3/c1-14-10(13-7-11(14)15(17)18)6-12-8-2-4-9(16)5-3-8/h2-7,16H,1H3/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.226 g/mol  logS: -2.37921  SlogP: 2.1437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269793  Sterimol/B1: 1.9889  Sterimol/B2: 2.5746  Sterimol/B3: 3.30217
  Sterimol/B4: 5.71509  Sterimol/L: 15.788 
 
 Surface and Volume Properties
  Accessible surface: 457.241  Positive charged surface: 264.037  Negative charged surface: 193.204  Volume: 218.25
  Hydrophobic surface: 295.033  Hydrophilic surface: 162.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.