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MDPI-ZINC00331765

 MMsINC code: MMs02175596
Type: Neutral
Formula: C8H10N2O
SMILES:   O=C(Nc1nc(ccc1)C)C
InChI:   InChI=1/C8H10N2O/c1-6-4-3-5-8(9-6)10-7(2)11/h3-5H,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -0.96084  SlogP: 1.34842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228899  Sterimol/B1: 2.23173  Sterimol/B2: 2.46583  Sterimol/B3: 2.5122
  Sterimol/B4: 6.14739  Sterimol/L: 10.8236 
 
 Surface and Volume Properties
  Accessible surface: 354.086  Positive charged surface: 221.823  Negative charged surface: 132.263  Volume: 151.75
  Hydrophobic surface: 286.752  Hydrophilic surface: 67.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.