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LOPAC-ZINC04217017

 MMsINC code: MMs02126187
Type: Neutral
Formula: C16H23N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCCC3)c2nc1
InChI:   InChI=1/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -2.5094  SlogP: 0.2779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364961  Sterimol/B1: 2.097  Sterimol/B2: 2.45687  Sterimol/B3: 4.64032
  Sterimol/B4: 6.51888  Sterimol/L: 18.1137 
 
 Surface and Volume Properties
  Accessible surface: 600.366  Positive charged surface: 491.359  Negative charged surface: 109.007  Volume: 321.125
  Hydrophobic surface: 368.846  Hydrophilic surface: 231.52
 
 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


MMs02126188
LOPAC-ZINC04217017