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NCID-ZINC01604631

 MMsINC code: MMs02257051
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)CCNc1nc(ccc1)C
InChI:   InChI=1/C9H12N2O2/c1-7-3-2-4-8(11-7)10-6-5-9(12)13/h2-4H,5-6H2,1H3,(H,10,11)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.63062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.42561  SlogP: 1.27662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176639  Sterimol/B1: 2.3756  Sterimol/B2: 2.41569  Sterimol/B3: 2.51207
  Sterimol/B4: 5.65639  Sterimol/L: 14.0406 
 
 Surface and Volume Properties
  Accessible surface: 399.564  Positive charged surface: 257.102  Negative charged surface: 142.462  Volume: 177.125
  Hydrophobic surface: 256.915  Hydrophilic surface: 142.649
 
 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


MMs02257052
NCID-ZINC01604631