MMsINC Database Search


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MMsINC code: MMs00243094

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)Nc1c2c(nccc2)ccc1)C

InChI:

InChI=1/C20H16N4O2/c1-24-20(26)14-7-3-2-6-13(14)18(23-24)12-19(25)22-17-10-4-9-16-15(17)8-5-11-21-16/h2-11H,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.014 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.55235	SlogP: 3.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0239186	Sterimol/B1: 2.02096	Sterimol/B2: 2.35881	Sterimol/B3: 3.57208
Sterimol/B4: 8.6038	Sterimol/L: 17.1508

Surface and Volume Properties
Accessible surface: 589.574	Positive charged surface: 383.556	Negative charged surface: 200.489	Volume: 322.125
Hydrophobic surface: 490.67	Hydrophilic surface: 98.904

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.