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NCID-ZINC01718769

 MMsINC code: MMs02344060
Type: Neutral
Formula: C17H15N5O2
SMILES:   o1cccc1Cn1c2ncnc(Nc3ccc(OC)cc3)c2nc1
InChI:   InChI=1/C17H15N5O2/c1-23-13-6-4-12(5-7-13)21-16-15-17(19-10-18-16)22(11-20-15)9-14-3-2-8-24-14/h2-8,10-11H,9H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.34 g/mol  logS: -4.86738  SlogP: 3.4862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642143  Sterimol/B1: 3.35242  Sterimol/B2: 4.22569  Sterimol/B3: 4.26797
  Sterimol/B4: 4.42329  Sterimol/L: 18.2963 
 
 Surface and Volume Properties
  Accessible surface: 569.232  Positive charged surface: 389.219  Negative charged surface: 180.013  Volume: 299
  Hydrophobic surface: 454.279  Hydrophilic surface: 114.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.