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NCID-ZINC01665474

 MMsINC code: MMs02301632
Type: Neutral
Formula: C8H10N2O2
SMILES:   OCCNC(=O)c1ccncc1
InChI:   InChI=1/C8H10N2O2/c11-6-5-10-8(12)7-1-3-9-4-2-7/h1-4,11H,5-6H2,(H,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.07033  SlogP: -0.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028051  Sterimol/B1: 2.62686  Sterimol/B2: 2.68385  Sterimol/B3: 2.85664
  Sterimol/B4: 5.27015  Sterimol/L: 12.0999 
 
 Surface and Volume Properties
  Accessible surface: 364.065  Positive charged surface: 271.697  Negative charged surface: 92.3677  Volume: 159.875
  Hydrophobic surface: 257  Hydrophilic surface: 107.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.