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FDA-ZINC03782818

 MMsINC code: MMs01725872
Type: Neutral
Formula: C24H20N6O3
SMILES:   O(CC)c1nc2c(n1Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)c(ccc2)C(O)=O
InChI:   InChI=1/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.463 g/mol  logS: -7.47784  SlogP: 4.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102239  Sterimol/B1: 2.11889  Sterimol/B2: 3.9321  Sterimol/B3: 4.20505
  Sterimol/B4: 10.6099  Sterimol/L: 15.5744 
 
 Surface and Volume Properties
  Accessible surface: 677.188  Positive charged surface: 389.22  Negative charged surface: 256.048  Volume: 399.125
  Hydrophobic surface: 498.068  Hydrophilic surface: 179.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01725873
FDA-ZINC03782818