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PUBCHEM-ZINC06393726

 MMsINC code: MMs03704555
Type: Neutral
Formula: C16H17N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1ccncc1)c1ncccc1
InChI:   InChI=1/C16H17N3O2/c20-16(21)14-5-3-11-19(14)15(12-6-9-17-10-7-12)13-4-1-2-8-18-13/h1-2,4,6-10,14-15H,3,5,11H2,(H,20,21)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -1.20909  SlogP: 2.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261695  Sterimol/B1: 2.2588  Sterimol/B2: 3.03922  Sterimol/B3: 4.51865
  Sterimol/B4: 8.42332  Sterimol/L: 11.2272 
 
 Surface and Volume Properties
  Accessible surface: 491.216  Positive charged surface: 362.596  Negative charged surface: 128.62  Volume: 271.625
  Hydrophobic surface: 408.369  Hydrophilic surface: 82.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03704556
PUBCHEM-ZINC06393726