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ASINEX-ZINC00065276

 MMsINC code: MMs00068011
Type: Neutral
Formula: C13H11N5O2
SMILES:   OC(=O)c1ccc(Nc2ncnc3n(ncc23)C)cc1
InChI:   InChI=1/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.264 g/mol  logS: -3.12995  SlogP: 2.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173593  Sterimol/B1: 2.66025  Sterimol/B2: 2.67313  Sterimol/B3: 3.88834
  Sterimol/B4: 4.70265  Sterimol/L: 16.1079 
 
 Surface and Volume Properties
  Accessible surface: 482.393  Positive charged surface: 334.68  Negative charged surface: 141.772  Volume: 240.5
  Hydrophobic surface: 301.659  Hydrophilic surface: 180.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00068012
ASINEX-ZINC00065276