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NCID-ZINC05022608

 MMsINC code: MMs02428939
Type: Neutral
Formula: C14H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCN)c2nc1
InChI:   InChI=1/C14H22N6O4/c15-3-1-2-4-16-12-9-13(18-6-17-12)20(7-19-9)14-11(23)10(22)8(5-21)24-14/h6-8,10-11,14,21-23H,1-5,15H2,(H,16,17,18)/t8-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -1.13316  SlogP: -1.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028707  Sterimol/B1: 2.44637  Sterimol/B2: 2.55017  Sterimol/B3: 4.1546
  Sterimol/B4: 7.66769  Sterimol/L: 18.8346 
 
 Surface and Volume Properties
  Accessible surface: 596.516  Positive charged surface: 485.152  Negative charged surface: 111.364  Volume: 305.75
  Hydrophobic surface: 284.376  Hydrophilic surface: 312.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs02428940
NCID-ZINC05022608