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NCID-ZINC05105272

 MMsINC code: MMs02441588
Type: Neutral
Formula: C17H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2NCC=C(C)C)C#N
InChI:   InChI=1/C17H21N5O4/c1-9(2)3-4-19-15-12-10(5-18)6-22(16(12)21-8-20-15)17-14(25)13(24)11(7-23)26-17/h3,6,8,11,13-14,17,23-25H,4,7H2,1-2H3,(H,19,20,21)/t11-,13+,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.386 g/mol  logS: -2.88898  SlogP: 0.388084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425357  Sterimol/B1: 2.39229  Sterimol/B2: 4.7655  Sterimol/B3: 4.93446
  Sterimol/B4: 5.607  Sterimol/L: 18.2572 
 
 Surface and Volume Properties
  Accessible surface: 631.324  Positive charged surface: 442.781  Negative charged surface: 182.019  Volume: 332.625
  Hydrophobic surface: 330.537  Hydrophilic surface: 300.787
 
 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


MMs02441589
NCID-ZINC05105272