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PUBCHEM-ZINC05422873

 MMsINC code: MMs03264914
Type: Neutral
Formula: C12H16N6O4
SMILES:   O1C(C(=O)N(C)C)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16N6O4/c1-17(2)11(21)8-6(19)7(20)12(22-8)18-4-16-5-9(13)14-3-15-10(5)18/h3-4,6-8,12,19-20H,1-2H3,(H2,13,14,15)/t6-,7+,8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.298 g/mol  logS: -1.2318  SlogP: -1.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442414  Sterimol/B1: 2.34306  Sterimol/B2: 3.24391  Sterimol/B3: 3.34092
  Sterimol/B4: 5.92177  Sterimol/L: 16.1991 
 
 Surface and Volume Properties
  Accessible surface: 510.165  Positive charged surface: 409.318  Negative charged surface: 100.847  Volume: 265.75
  Hydrophobic surface: 247.712  Hydrophilic surface: 262.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03264915
PUBCHEM-ZINC05422873