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ACROSORGANICS-ZINC02585537

MMsINC code: MMs00014920

Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)c1c(ccnc1N)C
InChI:   InChI=1/C7H8N2O2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.6022  SlogP: 0.67042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762212  Sterimol/B1: 2.17858  Sterimol/B2: 2.78622  Sterimol/B3: 2.94843
  Sterimol/B4: 6.10402  Sterimol/L: 8.55451 
 
 Surface and Volume Properties
  Accessible surface: 326.381  Positive charged surface: 209.8  Negative charged surface: 116.582  Volume: 140.125
  Hydrophobic surface: 162.549  Hydrophilic surface: 163.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014921
ACROSORGANICS-ZINC02585537