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PUBCHEM-ZINC05141740

 MMsINC code: MMs03213395
Type: Neutral
Formula: C9H14N2O2
SMILES:   Oc1cc(O)c(N)cc1CC(N)C
InChI:   InChI=1/C9H14N2O2/c1-5(10)2-6-3-7(11)9(13)4-8(6)12/h3-5,12-13H,2,10-11H2,1H3/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.223 g/mol  logS: -0.43546  SlogP: 0.56967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760353  Sterimol/B1: 3.02029  Sterimol/B2: 3.2339  Sterimol/B3: 3.89692
  Sterimol/B4: 4.41272  Sterimol/L: 11.733 
 
 Surface and Volume Properties
  Accessible surface: 380.003  Positive charged surface: 264.74  Negative charged surface: 115.262  Volume: 179.625
  Hydrophobic surface: 172.858  Hydrophilic surface: 207.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03213396
PUBCHEM-ZINC05141740