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OAKWOOD-ZINC04294490

 MMsINC code: MMs02552122
Type: Neutral
Formula: C15H17N5O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1c(n(nc1C)C)C)n(nc2C)C
InChI:   InChI=1/C15H17N5O2/c1-7-12(9(3)19(4)17-7)11-6-10(15(21)22)13-8(2)18-20(5)14(13)16-11/h6H,1-5H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.17533  SlogP: 2.71066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971412  Sterimol/B1: 3.12704  Sterimol/B2: 4.11966  Sterimol/B3: 5.12225
  Sterimol/B4: 5.77605  Sterimol/L: 14.6932 
 
 Surface and Volume Properties
  Accessible surface: 529.064  Positive charged surface: 376.976  Negative charged surface: 147  Volume: 282
  Hydrophobic surface: 402.935  Hydrophilic surface: 126.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552123
OAKWOOD-ZINC04294490