MMsINC Database Search


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MMsINC code: MMs03243598

Type: Neutral
Formula: C₂₀H₁₅N₅

SMILES:

n1cc(C#N)c(Nc2ccccc2)c(C#N)c1NCc1ccccc1

InChI:

InChI=1/C20H15N5/c21-11-16-14-24-20(23-13-15-7-3-1-4-8-15)18(12-22)19(16)25-17-9-5-2-6-10-17/h1-10,14H,13H2,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2568 kcal/mol

Physical Properties
Molecular Weight: 325.375 g/mol	logS: -4.32454	SlogP: 4.44707	Reactive groups: 0

Topological Properties
Globularity: 0.084492	Sterimol/B1: 2.8513	Sterimol/B2: 3.79753	Sterimol/B3: 4.19091
Sterimol/B4: 6.95679	Sterimol/L: 16.6393

Surface and Volume Properties
Accessible surface: 595.491	Positive charged surface: 336.659	Negative charged surface: 258.831	Volume: 321.625
Hydrophobic surface: 430.66	Hydrophilic surface: 164.831

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.