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NCID-ZINC01669634

 MMsINC code: MMs02305697
Type: Neutral
Formula: C12H9N5O2
SMILES:   OC(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C12H9N5O2/c18-12(19)7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,18,19)(H2,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.237 g/mol  logS: -3.37292  SlogP: 1.7947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211335  Sterimol/B1: 2.38511  Sterimol/B2: 2.72762  Sterimol/B3: 3.09641
  Sterimol/B4: 5.97414  Sterimol/L: 14.816 
 
 Surface and Volume Properties
  Accessible surface: 449.66  Positive charged surface: 305.912  Negative charged surface: 143.748  Volume: 223.25
  Hydrophobic surface: 229.537  Hydrophilic surface: 220.123
 
 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


MMs02305698
NCID-ZINC01669634