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IBS-ZINC00126852

 MMsINC code: MMs01730403
Type: Neutral
Formula: C13H11N5O2
SMILES:   OC(=O)c1ccc(cc1)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C13H11N5O2/c19-13(20)9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H,19,20)(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -3.31696  SlogP: 1.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641518  Sterimol/B1: 2.49907  Sterimol/B2: 3.8729  Sterimol/B3: 4.83412
  Sterimol/B4: 5.59742  Sterimol/L: 15.7713 
 
 Surface and Volume Properties
  Accessible surface: 487.216  Positive charged surface: 340.205  Negative charged surface: 147.011  Volume: 242.375
  Hydrophobic surface: 258.083  Hydrophilic surface: 229.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs01730404
IBS-ZINC00126852