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CHEMBLOCK-ZINC04753651

 MMsINC code: MMs00577262
Type: Neutral
Formula: C5H6N2O2
SMILES:   O=[N+]([O-])c1ccn(c1)C
InChI:   InChI=1/C5H6N2O2/c1-6-3-2-5(4-6)7(8)9/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -0.51234  SlogP: 1.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254064  Sterimol/B1: 2.10194  Sterimol/B2: 2.51318  Sterimol/B3: 3.1286
  Sterimol/B4: 4.08605  Sterimol/L: 9.81993 
 
 Surface and Volume Properties
  Accessible surface: 291.645  Positive charged surface: 153.162  Negative charged surface: 138.483  Volume: 112
  Hydrophobic surface: 167.909  Hydrophilic surface: 123.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.