MMsINC Database Search


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MMsINC code: MMs01717061

Type: Tautomer
Formula: C₁₆H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1c[nH]nc1-c1ccccc1)cccc2

InChI:

InChI=1/C16H12N4/c1-2-6-11(7-3-1)15-12(10-17-20-15)16-18-13-8-4-5-9-14(13)19-16/h1-10H,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2927 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -5.32146	SlogP: 3.62	Reactive groups: 0

Topological Properties
Globularity: 0.025719	Sterimol/B1: 2.52999	Sterimol/B2: 2.73835	Sterimol/B3: 2.76398
Sterimol/B4: 8.52164	Sterimol/L: 13.5883

Surface and Volume Properties
Accessible surface: 472.116	Positive charged surface: 260.299	Negative charged surface: 211.818	Volume: 249.875
Hydrophobic surface: 359.422	Hydrophilic surface: 112.694

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs01717060
ENAMINE-ZINC06962228