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NCID-ZINC05606273

 MMsINC code: MMs02479724
Type: Neutral
Formula: C12H16N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC
InChI:   InChI=1/C12H16N4O4/c1-2-6-8-11(14-4-13-6)16(5-15-8)12-10(19)9(18)7(3-17)20-12/h4-5,7,9-10,12,17-19H,2-3H2,1H3/t7-,9+,10+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.4457  SlogP: -0.90433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085068  Sterimol/B1: 2.2169  Sterimol/B2: 2.98117  Sterimol/B3: 4.38791
  Sterimol/B4: 6.05345  Sterimol/L: 13.2751 
 
 Surface and Volume Properties
  Accessible surface: 486.454  Positive charged surface: 366.095  Negative charged surface: 120.359  Volume: 248.25
  Hydrophobic surface: 248.625  Hydrophilic surface: 237.829
 
 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


MMs02479725
NCID-ZINC05606273