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FDA-ZINC03782818

 MMsINC code: MMs01725873
Type: Ionized
Formula: C24H19N6O3-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.455 g/mol  logS: -7.73829  SlogP: 2.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113022  Sterimol/B1: 2.08057  Sterimol/B2: 3.39452  Sterimol/B3: 5.1254
  Sterimol/B4: 10.5282  Sterimol/L: 15.612 
 
 Surface and Volume Properties
  Accessible surface: 689.014  Positive charged surface: 364.03  Negative charged surface: 289.496  Volume: 405.75
  Hydrophobic surface: 511.938  Hydrophilic surface: 177.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01725872
FDA-ZINC03782818