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PUBCHEM-ZINC00003700

 MMsINC code: MMs02625663
Type: Neutral
Formula: C11H12N2O2
SMILES:   Oc1c(cccc1CO)Cc1[nH]cnc1
InChI:   InChI=1/C11H12N2O2/c14-6-9-3-1-2-8(11(9)15)4-10-5-12-7-13-10/h1-3,5,7,14-15H,4,6H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.35402  SlogP: 1.46477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13471  Sterimol/B1: 2.47908  Sterimol/B2: 2.9482  Sterimol/B3: 3.84012
  Sterimol/B4: 5.87513  Sterimol/L: 11.9042 
 
 Surface and Volume Properties
  Accessible surface: 411.401  Positive charged surface: 309.048  Negative charged surface: 102.353  Volume: 197.125
  Hydrophobic surface: 282.207  Hydrophilic surface: 129.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02625664
PUBCHEM-ZINC00003700