MMsINC Database Search


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MMsINC code: MMs01037027

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O=C1N(C=2N=C3N(C=CC=C3)C(=O)C=2C=C1C#N)c1ccc(cc1)CC

InChI:

InChI=1/C20H14N4O2/c1-2-13-6-8-15(9-7-13)24-18-16(11-14(12-21)19(24)25)20(26)23-10-4-3-5-17(23)22-18/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8198 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.77339	SlogP: 2.58135	Reactive groups: 0

Topological Properties
Globularity: 0.0523934	Sterimol/B1: 3.61879	Sterimol/B2: 3.627	Sterimol/B3: 5.48811
Sterimol/B4: 8.54086	Sterimol/L: 15.6341

Surface and Volume Properties
Accessible surface: 580.942	Positive charged surface: 320.983	Negative charged surface: 259.959	Volume: 317.25
Hydrophobic surface: 396.793	Hydrophilic surface: 184.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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.