MMsINC Database Search


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MMsINC code: MMs01755230

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

Oc1ccccc1-c1nc(Nc2ccccc2O)c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-17-11-5-2-8-14(17)20-21-15-9-3-1-7-13(15)19(23-20)22-16-10-4-6-12-18(16)25/h1-12,24-25H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.565 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.02776	SlogP: 4.4516	Reactive groups: 0

Topological Properties
Globularity: 0.0310065	Sterimol/B1: 2.46053	Sterimol/B2: 2.82384	Sterimol/B3: 3.30805
Sterimol/B4: 10.7621	Sterimol/L: 13.9089

Surface and Volume Properties
Accessible surface: 558.766	Positive charged surface: 313.794	Negative charged surface: 234.158	Volume: 310.75
Hydrophobic surface: 438.253	Hydrophilic surface: 120.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.