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IBS-ZINC00493750

 MMsINC code: MMs01738932
Type: Neutral
Formula: C11H10N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\c1c[nH]nc1C
InChI:   InChI=1/C11H10N4O2/c1-8-11(7-13-14-8)12-6-9-3-2-4-10(5-9)15(16)17/h2-7H,1H3,(H,13,14)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.227 g/mol  logS: -2.84928  SlogP: 2.37692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00510551  Sterimol/B1: 2.10268  Sterimol/B2: 2.51189  Sterimol/B3: 2.65158
  Sterimol/B4: 6.00041  Sterimol/L: 14.3017 
 
 Surface and Volume Properties
  Accessible surface: 441.888  Positive charged surface: 224.634  Negative charged surface: 217.255  Volume: 210.625
  Hydrophobic surface: 258  Hydrophilic surface: 183.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.