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IBS-ZINC04825285

 MMsINC code: MMs01899021
Type: Neutral
Formula: C19H17N5O5
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1cccnc1)CC(OC)=O
InChI:   InChI=1/C19H17N5O5/c1-29-16(26)11-24-14-7-3-2-6-13(14)17(19(24)28)23-22-15(25)10-21-18(27)12-5-4-8-20-9-12/h2-9H,10-11H2,1H3,(H,21,27)(H,22,25)/b23-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -3.40449  SlogP: -0.1485  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01956  Sterimol/B1: 2.17992  Sterimol/B2: 2.26261  Sterimol/B3: 4.5086
  Sterimol/B4: 9.95309  Sterimol/L: 20.1084 
 
 Surface and Volume Properties
  Accessible surface: 679.818  Positive charged surface: 445.183  Negative charged surface: 234.636  Volume: 351.125
  Hydrophobic surface: 472.503  Hydrophilic surface: 207.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.