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CHEMBLOCK-ZINC03056923

 MMsINC code: MMs00535068
Type: Tautomer
Formula: C13H16N2O2
SMILES:   O(CCCC1C(=NNC1=O)C)c1ccccc1
InChI:   InChI=1/C13H16N2O2/c1-10-12(13(16)15-14-10)8-5-9-17-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.46209  SlogP: 1.9675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470713  Sterimol/B1: 2.14288  Sterimol/B2: 2.56935  Sterimol/B3: 3.63549
  Sterimol/B4: 6.26636  Sterimol/L: 15.0298 
 
 Surface and Volume Properties
  Accessible surface: 474.205  Positive charged surface: 295.145  Negative charged surface: 179.06  Volume: 231.5
  Hydrophobic surface: 361.278  Hydrophilic surface: 112.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00535067
CHEMBLOCK-ZINC03056923