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PUBCHEM-ZINC00531335

 MMsINC code: MMs02700254
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCn1c2c(nc1C)cccc2
InChI:   InChI=1/C11H12N2O2/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=13.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.56864  SlogP: 2.08582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686008  Sterimol/B1: 2.43781  Sterimol/B2: 2.80266  Sterimol/B3: 2.91106
  Sterimol/B4: 7.21612  Sterimol/L: 12.6685 
 
 Surface and Volume Properties
  Accessible surface: 412.615  Positive charged surface: 239.27  Negative charged surface: 173.345  Volume: 195.875
  Hydrophobic surface: 286.173  Hydrophilic surface: 126.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02700255
PUBCHEM-ZINC00531335