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NCID-ZINC05217267

 MMsINC code: MMs02449733
Type: Neutral
Formula: C13H18N4O4
SMILES:   O1C(C)C(O)C(n2c3ncnc(OCC)c3nc2)C1OC
InChI:   InChI=1/C13H18N4O4/c1-4-20-12-8-11(14-5-15-12)17(6-16-8)9-10(18)7(2)21-13(9)19-3/h5-7,9-10,13,18H,4H2,1-3H3/t7-,9+,10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -2.49432  SlogP: 0.6137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13224  Sterimol/B1: 2.29392  Sterimol/B2: 3.98262  Sterimol/B3: 5.79262
  Sterimol/B4: 6.37067  Sterimol/L: 15.4708 
 
 Surface and Volume Properties
  Accessible surface: 534.527  Positive charged surface: 426.202  Negative charged surface: 108.325  Volume: 268.5
  Hydrophobic surface: 343.057  Hydrophilic surface: 191.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.