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CHEMDIV-ZINC04718461

 MMsINC code: MMs00944351
Type: Neutral
Formula: C12H18N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N(C)C
InChI:   InChI=1/C12H18N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,14,15)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.314 g/mol  logS: -1.49183  SlogP: -1.8185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181442  Sterimol/B1: 2.54788  Sterimol/B2: 3.3324  Sterimol/B3: 5.01771
  Sterimol/B4: 8.21279  Sterimol/L: 12.2902 
 
 Surface and Volume Properties
  Accessible surface: 524.452  Positive charged surface: 452.817  Negative charged surface: 71.6349  Volume: 269.75
  Hydrophobic surface: 260.972  Hydrophilic surface: 263.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.