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CHEMDIV-ZINC02719597

 MMsINC code: MMs00885867
Type: Neutral
Formula: C13H11N5O2
SMILES:   O1CCOc2c1cc(Nc1ncnc3[nH]cnc13)cc2
InChI:   InChI=1/C13H11N5O2/c1-2-9-10(20-4-3-19-9)5-8(1)18-13-11-12(15-6-14-11)16-7-17-13/h1-2,5-7H,3-4H2,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -3.65312  SlogP: 1.8677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271336  Sterimol/B1: 2.40739  Sterimol/B2: 2.42126  Sterimol/B3: 3.40445
  Sterimol/B4: 6.62619  Sterimol/L: 15.2527 
 
 Surface and Volume Properties
  Accessible surface: 474.715  Positive charged surface: 371.115  Negative charged surface: 103.601  Volume: 235
  Hydrophobic surface: 328.53  Hydrophilic surface: 146.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.