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CHEMBLOCK-ZINC03107133

 MMsINC code: MMs00536468
Type: Neutral
Formula: C4H6N2O2
SMILES:   On1cc[n+]([O-])c1C
InChI:   InChI=1/C4H6N2O2/c1-4-5(7)2-3-6(4)8/h2-3,7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.85352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: 0.07086  SlogP: -0.33278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551996  Sterimol/B1: 2.16881  Sterimol/B2: 2.50908  Sterimol/B3: 4.14979
  Sterimol/B4: 4.26928  Sterimol/L: 7.90425 
 
 Surface and Volume Properties
  Accessible surface: 275.168  Positive charged surface: 129.615  Negative charged surface: 145.553  Volume: 101.625
  Hydrophobic surface: 120.566  Hydrophilic surface: 154.602
 
 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.