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IBS-ZINC04813051

 MMsINC code: MMs01896802
Type: Neutral
Formula: C19H21N5O5
SMILES:   O(C)c1ccc(OC)cc1N1C(=O)\C(=C\NCCCn2ccnc2)\C(=O)NC1=O
InChI:   InChI=1/C19H21N5O5/c1-28-13-4-5-16(29-2)15(10-13)24-18(26)14(17(25)22-19(24)27)11-20-6-3-8-23-9-7-21-12-23/h4-5,7,9-12,20H,3,6,8H2,1-2H3,(H,22,25,27)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.407 g/mol  logS: -2.88986  SlogP: 1.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134086  Sterimol/B1: 2.11786  Sterimol/B2: 2.41137  Sterimol/B3: 7.51145
  Sterimol/B4: 10.3567  Sterimol/L: 16.2412 
 
 Surface and Volume Properties
  Accessible surface: 681.186  Positive charged surface: 504.238  Negative charged surface: 176.949  Volume: 363.375
  Hydrophobic surface: 493.383  Hydrophilic surface: 187.803
 
 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


MMs01896803
IBS-ZINC04813051