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PUBCHEM-ZINC06027142

 MMsINC code: MMs03502065
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)CC(NC)c1cccnc1
InChI:   InChI=1/C9H12N2O2/c1-10-8(5-9(12)13)7-3-2-4-11-6-7/h2-4,6,8,10H,5H2,1H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: 0.255  SlogP: 0.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196197  Sterimol/B1: 2.26089  Sterimol/B2: 3.33089  Sterimol/B3: 3.90849
  Sterimol/B4: 6.20369  Sterimol/L: 12.0529 
 
 Surface and Volume Properties
  Accessible surface: 379.978  Positive charged surface: 284.908  Negative charged surface: 95.0691  Volume: 177.375
  Hydrophobic surface: 256.847  Hydrophilic surface: 123.131
 
 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.