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NCID-ZINC01713187

 MMsINC code: MMs02339747
Type: Neutral
Formula: C8H12N2O2
SMILES:   O(N)Cc1cc(ccc1)CON
InChI:   InChI=1/C8H12N2O2/c9-11-5-7-2-1-3-8(4-7)6-12-10/h1-4H,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.78912  SlogP: 1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680109  Sterimol/B1: 2.37018  Sterimol/B2: 2.50318  Sterimol/B3: 3.22841
  Sterimol/B4: 6.21944  Sterimol/L: 12.4272 
 
 Surface and Volume Properties
  Accessible surface: 390.938  Positive charged surface: 257.391  Negative charged surface: 133.547  Volume: 164.5
  Hydrophobic surface: 225.532  Hydrophilic surface: 165.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.