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IBS-ZINC05026443

 MMsINC code: MMs01914340
Type: Tautomer
Formula: C19H21N5O4
SMILES:   O(C)c1ccc(N2C(=O)\C(=C(\NCCCn3ccnc3)/C)\C(=O)NC2=O)cc1
InChI:   InChI=1/C19H21N5O4/c1-13(21-8-3-10-23-11-9-20-12-23)16-17(25)22-19(27)24(18(16)26)14-4-6-15(28-2)7-5-14/h4-7,9,11-12,21H,3,8,10H2,1-2H3,(H,22,25,27)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.14564  SlogP: 1.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059351  Sterimol/B1: 2.91376  Sterimol/B2: 3.2373  Sterimol/B3: 4.44078
  Sterimol/B4: 9.70293  Sterimol/L: 16.4979 
 
 Surface and Volume Properties
  Accessible surface: 662.688  Positive charged surface: 470.932  Negative charged surface: 191.755  Volume: 353.5
  Hydrophobic surface: 487.295  Hydrophilic surface: 175.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01914339
IBS-ZINC05026443