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PUBCHEM-ZINC05115458

 MMsINC code: MMs03203427
Type: Neutral
Formula: C8H12N4O3
SMILES:   OC(=O)c1n(cnc1N(C(=O)NC)C)C
InChI:   InChI=1/C8H12N4O3/c1-9-8(15)12(3)6-5(7(13)14)11(2)4-10-6/h4H,1-3H3,(H,9,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.25401  SlogP: 0.2531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163442  Sterimol/B1: 2.21236  Sterimol/B2: 4.30888  Sterimol/B3: 4.5031
  Sterimol/B4: 5.19777  Sterimol/L: 12.5149 
 
 Surface and Volume Properties
  Accessible surface: 412.929  Positive charged surface: 339.956  Negative charged surface: 72.9735  Volume: 191.75
  Hydrophobic surface: 273.327  Hydrophilic surface: 139.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03203428
PUBCHEM-ZINC05115458