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ASINEX-ZINC00868112

 MMsINC code: MMs00200508
Type: Neutral
Formula: C20H17N5O3
SMILES:   O(CC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C20H17N5O3/c1-2-28-17-10-6-4-7-12(17)15-11-16(23-22-15)19(26)25-24-18-13-8-3-5-9-14(13)21-20(18)27/h3-11H,2H2,1H3,(H,22,23)(H,25,26)(H,21,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -5.54961  SlogP: 2.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00504405  Sterimol/B1: 2.35239  Sterimol/B2: 2.40071  Sterimol/B3: 2.6988
  Sterimol/B4: 8.8428  Sterimol/L: 18.2708 
 
 Surface and Volume Properties
  Accessible surface: 642.803  Positive charged surface: 366.522  Negative charged surface: 276.281  Volume: 344.625
  Hydrophobic surface: 415.815  Hydrophilic surface: 226.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.