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CHEMBLOCK-ZINC00063846

 MMsINC code: MMs00492969
Type: Neutral
Formula: C10H10N2O2
SMILES:   O=C1N(C(=O)CC1)c1nc(ccc1)C
InChI:   InChI=1/C10H10N2O2/c1-7-3-2-4-8(11-7)12-9(13)5-6-10(12)14/h2-4H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.14748  SlogP: 1.04342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291043  Sterimol/B1: 2.3857  Sterimol/B2: 2.45592  Sterimol/B3: 2.64774
  Sterimol/B4: 6.00386  Sterimol/L: 11.3027 
 
 Surface and Volume Properties
  Accessible surface: 380.753  Positive charged surface: 230.602  Negative charged surface: 150.15  Volume: 177.875
  Hydrophobic surface: 291.994  Hydrophilic surface: 88.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.