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PUBCHEM-ZINC05734278

 MMsINC code: MMs03364734
Type: Neutral
Formula: C17H15N3O2
SMILES:   OC(=O)c1cc2ncnc(Nc3cc(cc(c3)C)C)c2cc1
InChI:   InChI=1/C17H15N3O2/c1-10-5-11(2)7-13(6-10)20-16-14-4-3-12(17(21)22)8-15(14)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.98324  SlogP: 3.68844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276569  Sterimol/B1: 2.16437  Sterimol/B2: 2.53551  Sterimol/B3: 3.57316
  Sterimol/B4: 7.21946  Sterimol/L: 16.2455 
 
 Surface and Volume Properties
  Accessible surface: 533.523  Positive charged surface: 324.867  Negative charged surface: 203.096  Volume: 278.25
  Hydrophobic surface: 366.073  Hydrophilic surface: 167.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03364735
PUBCHEM-ZINC05734278