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PUBCHEM-ZINC04202972

 MMsINC code: MMs03099252
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)C(N)c1cc2c(nccc2)cc1
InChI:   InChI=1/C11H10N2O2/c12-10(11(14)15)8-3-4-9-7(6-8)2-1-5-13-9/h1-6,10H,12H2,(H,14,15)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.63418  SlogP: 1.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1084  Sterimol/B1: 2.96714  Sterimol/B2: 3.33875  Sterimol/B3: 3.55635
  Sterimol/B4: 5.11077  Sterimol/L: 11.9333 
 
 Surface and Volume Properties
  Accessible surface: 393.642  Positive charged surface: 237.039  Negative charged surface: 151.067  Volume: 186.5
  Hydrophobic surface: 228.553  Hydrophilic surface: 165.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099253
PUBCHEM-ZINC04202972