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PUBCHEM-ZINC05760951

 MMsINC code: MMs03374174
Type: Neutral
Formula: C13H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(OC(C)C)c2nc1)N
InChI:   InChI=1/C13H19N5O5/c1-5(2)22-11-7-10(16-13(14)17-11)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.325 g/mol  logS: -2.26922  SlogP: -1.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504013  Sterimol/B1: 2.47103  Sterimol/B2: 2.73363  Sterimol/B3: 4.03265
  Sterimol/B4: 6.86849  Sterimol/L: 16.2388 
 
 Surface and Volume Properties
  Accessible surface: 572.288  Positive charged surface: 440.699  Negative charged surface: 131.589  Volume: 285.875
  Hydrophobic surface: 256.457  Hydrophilic surface: 315.831
 
 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


MMs03374175
PUBCHEM-ZINC05760951