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NCID-ZINC05850158

 MMsINC code: MMs02507658
Type: Neutral
Formula: C16H24N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1NC1CCCC1
InChI:   InChI=1/C16H24N6O4/c1-17-13-10-14(19-7-18-13)22(15-12(25)11(24)9(6-23)26-15)16(21-10)20-8-4-2-3-5-8/h7-9,11-12,15,23-25H,2-6H2,1H3,(H,20,21)(H,17,18,19)/t9-,11+,12+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.406 g/mol  logS: -2.39238  SlogP: -0.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130636  Sterimol/B1: 2.0144  Sterimol/B2: 4.22836  Sterimol/B3: 4.30914
  Sterimol/B4: 10.9888  Sterimol/L: 14.2472 
 
 Surface and Volume Properties
  Accessible surface: 619.06  Positive charged surface: 528.014  Negative charged surface: 91.0454  Volume: 331
  Hydrophobic surface: 400.428  Hydrophilic surface: 218.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.