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CHEMBLOCK-ZINC01439770

 MMsINC code: MMs00526080
Type: Neutral
Formula: C17H19N5O5
SMILES:   O(C(CO)CO)C(n1c2ncnc(NC(=O)c3ccccc3)c2nc1)CO
InChI:   InChI=1/C17H19N5O5/c23-6-12(7-24)27-13(8-25)22-10-20-14-15(18-9-19-16(14)22)21-17(26)11-4-2-1-3-5-11/h1-5,9-10,12-13,23-25H,6-8H2,(H,18,19,21,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.369 g/mol  logS: -3.06295  SlogP: 0.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617542  Sterimol/B1: 3.31062  Sterimol/B2: 4.06965  Sterimol/B3: 4.83433
  Sterimol/B4: 6.7318  Sterimol/L: 18.8143 
 
 Surface and Volume Properties
  Accessible surface: 626.492  Positive charged surface: 461.084  Negative charged surface: 165.408  Volume: 334
  Hydrophobic surface: 374.96  Hydrophilic surface: 251.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.