MMsINC Database Search


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MMsINC code: MMs02700209

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

Oc1ccccc1-c1nc(NCc2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C20H16N4O/c25-18-10-4-2-8-16(18)20-23-17-9-3-1-7-15(17)19(24-20)22-13-14-6-5-11-21-12-14/h1-12,25H,13H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3777 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.07561	SlogP: 4.2759	Reactive groups: 0

Topological Properties
Globularity: 0.0383074	Sterimol/B1: 2.78891	Sterimol/B2: 3.45293	Sterimol/B3: 3.7833
Sterimol/B4: 10.2943	Sterimol/L: 16.5655

Surface and Volume Properties
Accessible surface: 589.509	Positive charged surface: 360.664	Negative charged surface: 217.774	Volume: 317
Hydrophobic surface: 496.95	Hydrophilic surface: 92.559

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.