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PUBCHEM-ZINC04517521

 MMsINC code: MMs03127398
Type: Neutral
Formula: C14H17N5O6
SMILES:   O1C(CO)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17)/t8-,10+,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.319 g/mol  logS: -2.19882  SlogP: -0.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862949  Sterimol/B1: 3.17753  Sterimol/B2: 4.26743  Sterimol/B3: 4.28861
  Sterimol/B4: 6.43869  Sterimol/L: 15.0631 
 
 Surface and Volume Properties
  Accessible surface: 544.992  Positive charged surface: 370.201  Negative charged surface: 174.791  Volume: 296.5
  Hydrophobic surface: 273.103  Hydrophilic surface: 271.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.