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MAYBRIDGE-ZINC01042136

 MMsINC code: MMs02154460
Type: Neutral
Formula: C10H10N2O2
SMILES:   O(C(=O)c1nc2c(n1C)cccc2)C
InChI:   InChI=1/C10H10N2O2/c1-12-8-6-4-3-5-7(8)11-9(12)10(13)14-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.91214  SlogP: 1.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149813  Sterimol/B1: 2.04114  Sterimol/B2: 2.38114  Sterimol/B3: 2.51264
  Sterimol/B4: 6.75715  Sterimol/L: 12.6808 
 
 Surface and Volume Properties
  Accessible surface: 391.049  Positive charged surface: 272.727  Negative charged surface: 118.322  Volume: 181.25
  Hydrophobic surface: 328.966  Hydrophilic surface: 62.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.