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IBS-ZINC00057276

 MMsINC code: MMs01729104
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.109 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: 0.0462641  Sterimol/B1: 2.53055  Sterimol/B2: 3.04443  Sterimol/B3: 3.85774
  Sterimol/B4: 6.97263  Sterimol/L: 17.4806 
 
 Surface and Volume Properties
  Accessible surface: 589.655  Positive charged surface: 468.536  Negative charged surface: 121.118  Volume: 316.25
  Hydrophobic surface: 355.63  Hydrophilic surface: 234.025
 
 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


MMs01729105
IBS-ZINC00057276