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PUBCHEM-ZINC04202961

 MMsINC code: MMs03099230
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)C(N)c1ccncc1C
InChI:   InChI=1/C8H10N2O2/c1-5-4-10-3-2-6(5)7(9)8(11)12/h2-4,7H,9H2,1H3,(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: 0.05203  SlogP: 0.56992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210206  Sterimol/B1: 2.02156  Sterimol/B2: 2.60108  Sterimol/B3: 3.72747
  Sterimol/B4: 6.41421  Sterimol/L: 9.09494 
 
 Surface and Volume Properties
  Accessible surface: 337.802  Positive charged surface: 233.316  Negative charged surface: 104.486  Volume: 156.75
  Hydrophobic surface: 188.436  Hydrophilic surface: 149.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099231
PUBCHEM-ZINC04202961