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IBS-ZINC02210480

 MMsINC code: MMs01803891
Type: Neutral
Formula: C20H16N4O4
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C/c3[nH]c4c(n3)cccc4)\C(=O)NC2=O)cc1
InChI:   InChI=1/C20H16N4O4/c1-2-28-13-9-7-12(8-10-13)24-19(26)14(18(25)23-20(24)27)11-17-21-15-5-3-4-6-16(15)22-17/h3-11H,2H2,1H3,(H,21,22)(H,23,25,27)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.372 g/mol  logS: -5.15808  SlogP: 2.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380654  Sterimol/B1: 2.75208  Sterimol/B2: 3.55874  Sterimol/B3: 4.09373
  Sterimol/B4: 5.49569  Sterimol/L: 21.1777 
 
 Surface and Volume Properties
  Accessible surface: 630.541  Positive charged surface: 379.232  Negative charged surface: 251.309  Volume: 335.875
  Hydrophobic surface: 437.819  Hydrophilic surface: 192.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.