MMsINC Database Search


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MMsINC code: MMs01955667

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2cc(ccc2ncc1)\C=N\NCc1ccccc1

InChI:

InChI=1/C16H14N4/c1-2-4-13(5-3-1)11-19-20-12-14-6-7-15-16(10-14)18-9-8-17-15/h1-10,12,19H,11H2/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6582 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -2.25015	SlogP: 3.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0340851	Sterimol/B1: 2.89375	Sterimol/B2: 3.61713	Sterimol/B3: 3.61914
Sterimol/B4: 4.88755	Sterimol/L: 18.4688

Surface and Volume Properties
Accessible surface: 529.895	Positive charged surface: 353.774	Negative charged surface: 176.121	Volume: 263.625
Hydrophobic surface: 439.507	Hydrophilic surface: 90.388

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.