MMsINC Database Search


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MMsINC code: MMs01680223

Type: Neutral
Formula: C₂₀H₁₄N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)C1=CC(C#N)=C(n2c1nc1c2cccc1)N

InChI:

InChI=1/C20H14N4O2/c1-26-14-8-6-12(7-9-14)18(25)15-10-13(11-21)19(22)24-17-5-3-2-4-16(17)23-20(15)24/h2-10H,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.868 kcal/mol

Physical Properties
Molecular Weight: 342.358 g/mol	logS: -5.0235	SlogP: 2.97568	Reactive groups: 1

Topological Properties
Globularity: 0.136214	Sterimol/B1: 2.26166	Sterimol/B2: 4.62446	Sterimol/B3: 6.02089
Sterimol/B4: 8.26437	Sterimol/L: 14.0334

Surface and Volume Properties
Accessible surface: 586.191	Positive charged surface: 330.46	Negative charged surface: 255.73	Volume: 318.5
Hydrophobic surface: 416.991	Hydrophilic surface: 169.2

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.