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PUBCHEM-ZINC05138810

 MMsINC code: MMs03210815
Type: Neutral
Formula: C16H21N5O4
SMILES:   O1C(COCC#CCCC)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C16H21N5O4/c1-2-3-4-5-6-24-7-10-12(22)13(23)16(25-10)21-9-20-11-14(17)18-8-19-15(11)21/h8-10,12-13,16,22-23H,2-3,6-7H2,1H3,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.375 g/mol  logS: -3.58735  SlogP: -0.056692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450005  Sterimol/B1: 3.48769  Sterimol/B2: 3.71206  Sterimol/B3: 3.94871
  Sterimol/B4: 7.87557  Sterimol/L: 19.1904 
 
 Surface and Volume Properties
  Accessible surface: 648.638  Positive charged surface: 493.565  Negative charged surface: 155.073  Volume: 322.875
  Hydrophobic surface: 326.887  Hydrophilic surface: 321.751
 
 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


MMs03210816
PUBCHEM-ZINC05138810