MMsINC Database Search


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MMsINC code: MMs00096354

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(N)cc3)ccc1)cccc2

InChI:

InChI=1/C20H15N3O2/c21-15-10-8-13(9-11-15)19(24)22-16-5-3-4-14(12-16)20-23-17-6-1-2-7-18(17)25-20/h1-12H,21H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9048 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.39142	SlogP: 4.3293	Reactive groups: 0

Topological Properties
Globularity: 0.0116836	Sterimol/B1: 2.59922	Sterimol/B2: 3.01968	Sterimol/B3: 3.5536
Sterimol/B4: 8.04547	Sterimol/L: 18.7113

Surface and Volume Properties
Accessible surface: 587.874	Positive charged surface: 338.889	Negative charged surface: 248.985	Volume: 313.875
Hydrophobic surface: 451.221	Hydrophilic surface: 136.653

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