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PUBCHEM-ZINC01420654

 MMsINC code: MMs02804411
Type: Neutral
Formula: C5H6N2O2
SMILES:   OC(=O)c1[nH]ccc1N
InChI:   InChI=1/C5H6N2O2/c6-3-1-2-7-4(3)5(8)9/h1-2,7H,6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.71558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: 0.3287  SlogP: 0.2951  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.59216e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09785  Sterimol/B3: 3.63236
  Sterimol/B4: 4.13249  Sterimol/L: 9.27675 
 
 Surface and Volume Properties
  Accessible surface: 287.529  Positive charged surface: 172.331  Negative charged surface: 115.198  Volume: 111
  Hydrophobic surface: 76.8722  Hydrophilic surface: 210.6568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02804412
PUBCHEM-ZINC01420654