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PUBCHEM-ZINC06246713

 MMsINC code: MMs03636401
Type: Neutral
Formula: C15H19N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(OCC)=O
InChI:   InChI=1/C15H19N5O5/c1-4-22-14(21)10-8-9(25-15(2,3)24-8)13(23-10)20-6-19-7-11(16)17-5-18-12(7)20/h5-6,8-10,13H,4H2,1-3H3,(H2,16,17,18)/t8-,9+,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.347 g/mol  logS: -3.45018  SlogP: 0.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133941  Sterimol/B1: 2.67784  Sterimol/B2: 3.56213  Sterimol/B3: 5.31715
  Sterimol/B4: 5.70429  Sterimol/L: 16.2324 
 
 Surface and Volume Properties
  Accessible surface: 554.719  Positive charged surface: 399.733  Negative charged surface: 154.986  Volume: 305.125
  Hydrophobic surface: 285.774  Hydrophilic surface: 268.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.