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PUBCHEM-ZINC04154836

 MMsINC code: MMs03094260
Type: Neutral
Formula: C11H11N5O2
SMILES:   O=[N+]([O-])c1nn(cc1\C=N\Nc1ccccc1)C
InChI:   InChI=1/C11H11N5O2/c1-15-8-9(11(14-15)16(17)18)7-12-13-10-5-3-2-4-6-10/h2-8,13H,1H3/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -2.43845  SlogP: 2.1335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00582712  Sterimol/B1: 2.06417  Sterimol/B2: 2.47829  Sterimol/B3: 3.89374
  Sterimol/B4: 4.98102  Sterimol/L: 15.2219 
 
 Surface and Volume Properties
  Accessible surface: 460.373  Positive charged surface: 270.399  Negative charged surface: 189.973  Volume: 220.375
  Hydrophobic surface: 309.269  Hydrophilic surface: 151.104
 
 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.