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CHEMBRIDGE-ZINC00614697

 MMsINC code: MMs00634069
Type: Ionized
Formula: C13H19N4O6-
SMILES:   O1C(COC(=O)C(C)(C)C)C(O)C([O-])C1n1nc(nc1)C(=O)N
InChI:   InChI=1/C13H19N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18H,4H2,1-3H3,(H2,14,20)/q-1/t6-,7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.317 g/mol  logS: -0.82082  SlogP: -0.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111705  Sterimol/B1: 3.18818  Sterimol/B2: 3.8113  Sterimol/B3: 4.77854
  Sterimol/B4: 7.23336  Sterimol/L: 14.8983 
 
 Surface and Volume Properties
  Accessible surface: 570.477  Positive charged surface: 372.359  Negative charged surface: 198.118  Volume: 286.375
  Hydrophobic surface: 272.676  Hydrophilic surface: 297.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs00634068
CHEMBRIDGE-ZINC00614697