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PUBCHEM-ZINC03870688

 MMsINC code: MMs03079795
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(n2c3ncnc(N)c3nc2)(C)C(OC)(C)C(O)(C)C1CO
InChI:   InChI=1/C14H21N5O4/c1-12(21)8(5-20)23-14(3,13(12,2)22-4)19-7-18-9-10(15)16-6-17-11(9)19/h6-8,20-21H,5H2,1-4H3,(H2,15,16,17)/t8-,12+,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -2.46472  SlogP: -0.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271164  Sterimol/B1: 1.97575  Sterimol/B2: 4.68945  Sterimol/B3: 5.16707
  Sterimol/B4: 6.8709  Sterimol/L: 12.8371 
 
 Surface and Volume Properties
  Accessible surface: 497.836  Positive charged surface: 383.894  Negative charged surface: 113.941  Volume: 291
  Hydrophobic surface: 234.94  Hydrophilic surface: 262.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.