MMsINC Database Search


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MMsINC code: MMs00174737

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

o1c2c(nc1Nc1nc(-c3ccccc3)c(cn1)C(OCC)=O)cccc2

InChI:

InChI=1/C20H16N4O3/c1-2-26-18(25)14-12-21-19(23-17(14)13-8-4-3-5-9-13)24-20-22-15-10-6-7-11-16(15)27-20/h3-12H,2H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5143 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -6.84567	SlogP: 4.2051	Reactive groups: 0

Topological Properties
Globularity: 0.0209816	Sterimol/B1: 2.03947	Sterimol/B2: 2.92194	Sterimol/B3: 3.3172
Sterimol/B4: 10.4567	Sterimol/L: 17.7459

Surface and Volume Properties
Accessible surface: 638.813	Positive charged surface: 419.745	Negative charged surface: 216.848	Volume: 334.25
Hydrophobic surface: 497.38	Hydrophilic surface: 141.433

Pharmacophoric Properties
Hydrogen bond donors: 1	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.