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CHEMBLOCK-ZINC03620496

 MMsINC code: MMs00538170
Type: Neutral
Formula: C19H17N5O5
SMILES:   O(CC(=O)Nc1nn(nc1C(=O)N)-c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H17N5O5/c1-28-19(27)12-7-9-14(10-8-12)29-11-15(25)21-18-16(17(20)26)22-24(23-18)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,20,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=98.9445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.375 g/mol  logS: -4.20389  SlogP: 1.1703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0021463  Sterimol/B1: 2.37514  Sterimol/B2: 2.3753  Sterimol/B3: 6.02875
  Sterimol/B4: 6.2184  Sterimol/L: 21.9251 
 
 Surface and Volume Properties
  Accessible surface: 683.176  Positive charged surface: 416.723  Negative charged surface: 266.454  Volume: 351.125
  Hydrophobic surface: 454.414  Hydrophilic surface: 228.762
 
 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.