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CHEMDIV-ZINC00214511

 MMsINC code: MMs00841406
Type: Neutral
Formula: C15H16N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)NCc1ccncc1
InChI:   InChI=1/C15H16N2O3/c18-14(17-8-9-3-5-16-6-4-9)12-10-1-2-11(7-10)13(12)15(19)20/h1-6,10-13H,7-8H2,(H,17,18)(H,19,20)/t10-,11+,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -0.61335  SlogP: 1.4871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120414  Sterimol/B1: 2.41571  Sterimol/B2: 4.43951  Sterimol/B3: 4.70752
  Sterimol/B4: 4.96545  Sterimol/L: 13.7383 
 
 Surface and Volume Properties
  Accessible surface: 496.612  Positive charged surface: 351.587  Negative charged surface: 145.025  Volume: 258.125
  Hydrophobic surface: 337.922  Hydrophilic surface: 158.69
 
 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


MMs00841407
CHEMDIV-ZINC00214511