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PUBCHEM-ZINC05141548

 MMsINC code: MMs03213190
Type: Neutral
Formula: C9H14N2O2
SMILES:   Oc1cc(CC(N)C)c(N)cc1O
InChI:   InChI=1/C9H14N2O2/c1-5(10)2-6-3-8(12)9(13)4-7(6)11/h3-5,12-13H,2,10-11H2,1H3/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3799 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: 0.106007  Sterimol/B1: 2.96102  Sterimol/B2: 3.19396  Sterimol/B3: 3.81091
  Sterimol/B4: 4.71071  Sterimol/L: 11.6222 
 
 Surface and Volume Properties
  Accessible surface: 381.467  Positive charged surface: 269.403  Negative charged surface: 112.064  Volume: 179.25
  Hydrophobic surface: 172.614  Hydrophilic surface: 208.853
 
 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


MMs03213191
PUBCHEM-ZINC05141548