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NCID-ZINC01762563

 MMsINC code: MMs02368126
Type: Neutral
Formula: C14H23N7O2
SMILES:   O(CCCNCc1nc2c(nc(nc2N)N)nc1)CCOCC
InChI:   InChI=1/C14H23N7O2/c1-2-22-6-7-23-5-3-4-17-8-10-9-18-13-11(19-10)12(15)20-14(16)21-13/h9,17H,2-8H2,1H3,(H4,15,16,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.385 g/mol  logS: -1.88644  SlogP: 0.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386128  Sterimol/B1: 2.14469  Sterimol/B2: 3.27245  Sterimol/B3: 3.95391
  Sterimol/B4: 7.5815  Sterimol/L: 20.094 
 
 Surface and Volume Properties
  Accessible surface: 649.427  Positive charged surface: 539.378  Negative charged surface: 110.048  Volume: 312
  Hydrophobic surface: 367.445  Hydrophilic surface: 281.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02368127
NCID-ZINC01762563