MMsINC Database Search


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MMsINC code: MMs02610712

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1c(cc(nc1-c1ccccc1)Nc1ccccc1)-c1ccncc1

InChI:

InChI=1/C21H16N4/c1-3-7-17(8-4-1)21-24-19(16-11-13-22-14-12-16)15-20(25-21)23-18-9-5-2-6-10-18/h1-15H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0994 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -6.04202	SlogP: 4.9492	Reactive groups: 0

Topological Properties
Globularity: 0.0172655	Sterimol/B1: 2.49178	Sterimol/B2: 2.50551	Sterimol/B3: 3.15733
Sterimol/B4: 10.1562	Sterimol/L: 15.8259

Surface and Volume Properties
Accessible surface: 577.166	Positive charged surface: 336.447	Negative charged surface: 229.905	Volume: 322.5
Hydrophobic surface: 512.161	Hydrophilic surface: 65.005

Pharmacophoric Properties
Hydrogen bond donors: 1	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.