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IFLAB-ZINC00959125

 MMsINC code: MMs01982683
Type: Neutral
Formula: C17H14N4O2
SMILES:   OC(=O)c1ccccc1Nc1nc(ncc1)Nc1ccccc1
InChI:   InChI=1/C17H14N4O2/c22-16(23)13-8-4-5-9-14(13)20-15-10-11-18-17(21-15)19-12-6-2-1-3-7-12/h1-11H,(H,22,23)(H2,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.41078  SlogP: 3.662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699225  Sterimol/B1: 3.25843  Sterimol/B2: 4.19956  Sterimol/B3: 4.37799
  Sterimol/B4: 4.72455  Sterimol/L: 16.757 
 
 Surface and Volume Properties
  Accessible surface: 547.158  Positive charged surface: 341.803  Negative charged surface: 205.355  Volume: 284.125
  Hydrophobic surface: 393.512  Hydrophilic surface: 153.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01982684
IFLAB-ZINC00959125