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PUBCHEM-ZINC05821566

 MMsINC code: MMs03400597
Type: Neutral
Formula: C14H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(OCCCC)c2nc1)N
InChI:   InChI=1/C14H21N5O5/c1-2-3-4-23-12-8-11(17-14(15)18-12)19(6-16-8)13-10(22)9(21)7(5-20)24-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18)/t7-,9-,10-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.352 g/mol  logS: -2.659  SlogP: -0.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285499  Sterimol/B1: 3.05828  Sterimol/B2: 3.28531  Sterimol/B3: 3.43612
  Sterimol/B4: 6.94258  Sterimol/L: 18.711 
 
 Surface and Volume Properties
  Accessible surface: 611.144  Positive charged surface: 486.481  Negative charged surface: 124.664  Volume: 302
  Hydrophobic surface: 306.895  Hydrophilic surface: 304.249
 
 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


MMs03400598
PUBCHEM-ZINC05821566