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NCID-ZINC01711168

 MMsINC code: MMs02338268
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C(=O)\N=C(\NOCc1ccccc1)/CC)C
InChI:   InChI=1/C12H16N2O3/c1-3-11(13-12(15)16-2)14-17-9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=56.7024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.5536  SlogP: 2.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956977  Sterimol/B1: 3.19689  Sterimol/B2: 3.90585  Sterimol/B3: 4.20811
  Sterimol/B4: 4.44175  Sterimol/L: 14.5999 
 
 Surface and Volume Properties
  Accessible surface: 460.837  Positive charged surface: 322.097  Negative charged surface: 138.739  Volume: 234
  Hydrophobic surface: 354.176  Hydrophilic surface: 106.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.