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CHEMBRIDGE-ZINC02493806

 MMsINC code: MMs00711022
Type: Neutral
Formula: C11H16N2O
SMILES:   O(CCC)c1ccc(cc1)CC(N)=N
InChI:   InChI=1/C11H16N2O/c1-2-7-14-10-5-3-9(4-6-10)8-11(12)13/h3-6H,2,7-8H2,1H3,(H3,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -2.47859  SlogP: 1.95384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478155  Sterimol/B1: 2.50075  Sterimol/B2: 3.09117  Sterimol/B3: 3.38491
  Sterimol/B4: 5.04718  Sterimol/L: 15.1927 
 
 Surface and Volume Properties
  Accessible surface: 439.023  Positive charged surface: 307.958  Negative charged surface: 131.065  Volume: 203.25
  Hydrophobic surface: 298.668  Hydrophilic surface: 140.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00711023
CHEMBRIDGE-ZINC02493806