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PUBCHEM-ZINC06817027

 MMsINC code: MMs03867425
Type: Neutral
Formula: C16H17N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1cccnc1)c1ncccc1
InChI:   InChI=1/C16H17N3O2/c20-16(21)14-7-4-10-19(14)15(12-5-3-8-17-11-12)13-6-1-2-9-18-13/h1-3,5-6,8-9,11,14-15H,4,7,10H2,(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)=102.977 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: 0.19957  Sterimol/B1: 2.67437  Sterimol/B2: 4.51374  Sterimol/B3: 5.52961
  Sterimol/B4: 6.30893  Sterimol/L: 12.9307 
 
 Surface and Volume Properties
  Accessible surface: 492.258  Positive charged surface: 358.773  Negative charged surface: 133.485  Volume: 274.625
  Hydrophobic surface: 411.002  Hydrophilic surface: 81.256
 
 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


MMs03867426
PUBCHEM-ZINC06817027