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IFLAB-ZINC01696621

 MMsINC code: MMs01985262
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)c1cnc(C)c(N)c1C
InChI:   InChI=1/C8H10N2O2/c1-4-6(8(11)12)3-10-5(2)7(4)9/h3H,9H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -0.29088  SlogP: 0.97884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027059  Sterimol/B1: 2.19906  Sterimol/B2: 2.50568  Sterimol/B3: 2.51012
  Sterimol/B4: 6.15312  Sterimol/L: 10.6777 
 
 Surface and Volume Properties
  Accessible surface: 340.242  Positive charged surface: 237.249  Negative charged surface: 102.993  Volume: 155.875
  Hydrophobic surface: 200.965  Hydrophilic surface: 139.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01985263
IFLAB-ZINC01696621