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NCID-ZINC01566253

 MMsINC code: MMs02227618
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1N1CCCC1
InChI:   InChI=1/C14H20N6O4/c15-11-8-12(17-6-16-11)20(14(18-8)19-3-1-2-4-19)13-10(23)9(22)7(5-21)24-13/h6-7,9-10,13,21-23H,1-5H2,(H2,15,16,17)/t7-,9+,10+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -2.04421  SlogP: -1.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150939  Sterimol/B1: 3.44307  Sterimol/B2: 4.16096  Sterimol/B3: 4.27678
  Sterimol/B4: 8.04626  Sterimol/L: 13.4543 
 
 Surface and Volume Properties
  Accessible surface: 543.42  Positive charged surface: 434.741  Negative charged surface: 108.68  Volume: 290.5
  Hydrophobic surface: 249.608  Hydrophilic surface: 293.812
 
 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


MMs02227619
NCID-ZINC01566253