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MAYBRIDGE-ZINC04301619

 MMsINC code: MMs02164385
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)c1cc(N)ccc1N(C)C
InChI:   InChI=1/C9H12N2O2/c1-11(2)8-4-3-6(10)5-7(8)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -1.00257  SlogP: 1.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135908  Sterimol/B1: 2.38233  Sterimol/B2: 3.65728  Sterimol/B3: 4.76622
  Sterimol/B4: 6.06295  Sterimol/L: 10.6205 
 
 Surface and Volume Properties
  Accessible surface: 376.099  Positive charged surface: 285.31  Negative charged surface: 90.7895  Volume: 176.375
  Hydrophobic surface: 230.038  Hydrophilic surface: 146.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02164386
MAYBRIDGE-ZINC04301619