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PUBCHEM-ZINC04202960

 MMsINC code: MMs03099229
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)C(N)c1ncccc1C
InChI:   InChI=1/C8H10N2O2/c1-5-3-2-4-10-7(5)6(9)8(11)12/h2-4,6H,9H2,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.10089  SlogP: 0.56992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23441  Sterimol/B1: 2.16778  Sterimol/B2: 3.08448  Sterimol/B3: 4.19435
  Sterimol/B4: 6.51398  Sterimol/L: 9.74376 
 
 Surface and Volume Properties
  Accessible surface: 351.837  Positive charged surface: 231.112  Negative charged surface: 120.725  Volume: 155.875
  Hydrophobic surface: 203.901  Hydrophilic surface: 147.936
 
 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: no related molecules available.