MMsINC Database Search


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MMsINC code: MMs00598391

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C20H16N4O/c1-13-10-17(16-7-3-5-9-19(16)23-13)20(25)24-22-12-14-11-21-18-8-4-2-6-15(14)18/h2-12,21H,1H3,(H,24,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.461 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.72998	SlogP: 3.78842	Reactive groups: 0

Topological Properties
Globularity: 0.00256574	Sterimol/B1: 2.10431	Sterimol/B2: 2.1216	Sterimol/B3: 2.50019
Sterimol/B4: 8.84778	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 591.745	Positive charged surface: 334.531	Negative charged surface: 247.309	Volume: 317.125
Hydrophobic surface: 461.531	Hydrophilic surface: 130.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.