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CHEMBRIDGE-ZINC04151095

 MMsINC code: MMs00763588
Type: Neutral
Formula: C14H14N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)Nc1cccnc1
InChI:   InChI=1/C14H14N2O3/c17-13(16-10-2-1-5-15-7-10)11-8-3-4-9(6-8)12(11)14(18)19/h1-5,7-9,11-12H,6H2,(H,16,17)(H,18,19)/t8-,9+,11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -0.66931  SlogP: 1.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154581  Sterimol/B1: 2.84643  Sterimol/B2: 3.48463  Sterimol/B3: 4.08185
  Sterimol/B4: 5.06145  Sterimol/L: 13.3966 
 
 Surface and Volume Properties
  Accessible surface: 443.153  Positive charged surface: 325.576  Negative charged surface: 117.577  Volume: 235.875
  Hydrophobic surface: 320.906  Hydrophilic surface: 122.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00763589
CHEMBRIDGE-ZINC04151095