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IBS-ZINC04813051

 MMsINC code: MMs01896803
Type: Tautomer
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)=77.1649 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: 0.0495068  Sterimol/B1: 2.48767  Sterimol/B2: 2.99763  Sterimol/B3: 5.40738
  Sterimol/B4: 8.22958  Sterimol/L: 21.0974 
 
 Surface and Volume Properties
  Accessible surface: 677.516  Positive charged surface: 501.386  Negative charged surface: 176.131  Volume: 361.25
  Hydrophobic surface: 492.506  Hydrophilic surface: 185.01
 
 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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Parent related molecule:


MMs01896802
IBS-ZINC04813051