MMsINC Database Search


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MMsINC code: MMs00079383

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O(C)c1cc2c3nc4c(nc3[nH]c2cc1)cccc4

InChI:

InChI=1/C15H11N3O/c1-19-9-6-7-11-10(8-9)14-15(17-11)18-13-5-3-2-4-12(13)16-14/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9847 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -4.54946	SlogP: 3.2729	Reactive groups: 0

Topological Properties
Globularity: 0.00352937	Sterimol/B1: 2.3745	Sterimol/B2: 2.37462	Sterimol/B3: 3.07357
Sterimol/B4: 5.59768	Sterimol/L: 15.6769

Surface and Volume Properties
Accessible surface: 470.834	Positive charged surface: 298.54	Negative charged surface: 165.784	Volume: 234.375
Hydrophobic surface: 385.871	Hydrophilic surface: 84.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.