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PUBCHEM-ZINC02002796

 MMsINC code: MMs02844575
Type: Neutral
Formula: C11H14N2O2
SMILES:   Oc1c2c([nH]cc2CCCN)c(O)cc1
InChI:   InChI=1/C11H14N2O2/c12-5-1-2-7-6-13-11-9(15)4-3-8(14)10(7)11/h3-4,6,13-15H,1-2,5,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.87904  SlogP: 1.47037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613832  Sterimol/B1: 2.55688  Sterimol/B2: 3.0181  Sterimol/B3: 3.12984
  Sterimol/B4: 6.54532  Sterimol/L: 13.0555 
 
 Surface and Volume Properties
  Accessible surface: 419.989  Positive charged surface: 295.062  Negative charged surface: 120.208  Volume: 201.125
  Hydrophobic surface: 226.587  Hydrophilic surface: 193.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02844576
PUBCHEM-ZINC02002796