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NCID-ZINC01713188

 MMsINC code: MMs02339748
Type: Neutral
Formula: C8H12N2O2
SMILES:   O(N)Cc1ccc(cc1)CON
InChI:   InChI=1/C8H12N2O2/c9-11-5-7-1-2-8(4-3-7)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)=61.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -1.78912  SlogP: 1  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441274  Sterimol/B1: 2.48034  Sterimol/B2: 2.569  Sterimol/B3: 2.82511
  Sterimol/B4: 4.82923  Sterimol/L: 14.0722 
 
 Surface and Volume Properties
  Accessible surface: 391.255  Positive charged surface: 259.758  Negative charged surface: 131.497  Volume: 165.25
  Hydrophobic surface: 224.225  Hydrophilic surface: 167.03
 
 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.