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PUBCHEM-ZINC05813658

 MMsINC code: MMs03394833
Type: Neutral
Formula: C10H10N6O2
SMILES:   OC(=O)c1cc(Nc2nc(N)c(nn2)N)ccc1
InChI:   InChI=1/C10H10N6O2/c11-7-8(12)15-16-10(14-7)13-6-3-1-2-5(4-6)9(17)18/h1-4H,(H2,12,15)(H,17,18)(H3,11,13,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.23 g/mol  logS: -2.06374  SlogP: 0.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241775  Sterimol/B1: 2.097  Sterimol/B2: 2.95889  Sterimol/B3: 3.06268
  Sterimol/B4: 6.29317  Sterimol/L: 13.0786 
 
 Surface and Volume Properties
  Accessible surface: 443.768  Positive charged surface: 277.936  Negative charged surface: 165.832  Volume: 210.875
  Hydrophobic surface: 132.087  Hydrophilic surface: 311.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03394834
PUBCHEM-ZINC05813658