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NCID-ZINC05341431

 MMsINC code: MMs02453735
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2NCC=C(C)C
InChI:   InChI=1/C14H20N6O4/c1-7(2)3-4-15-12-9-13(17-6-16-12)20(19-18-9)14-11(23)10(22)8(5-21)24-14/h3,6,8,10-11,14,21-23H,4-5H2,1-2H3,(H,15,16,17)/t8-,10+,11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.54737  SlogP: -0.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509666  Sterimol/B1: 2.5204  Sterimol/B2: 4.26294  Sterimol/B3: 4.77594
  Sterimol/B4: 5.1022  Sterimol/L: 18.0769 
 
 Surface and Volume Properties
  Accessible surface: 602.797  Positive charged surface: 426.339  Negative charged surface: 176.458  Volume: 303.375
  Hydrophobic surface: 310.056  Hydrophilic surface: 292.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02453736
NCID-ZINC05341431