MMsINC Database Search


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MMsINC code: MMs02819788

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(cc(nc1N)N)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-15-10-14(19-16(18)20-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2542 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -5.46406	SlogP: 2.975	Reactive groups: 0

Topological Properties
Globularity: 3.35059e-07	Sterimol/B1: 2.09839	Sterimol/B2: 2.10218	Sterimol/B3: 4.33908
Sterimol/B4: 4.6493	Sterimol/L: 16.2213

Surface and Volume Properties
Accessible surface: 502.12	Positive charged surface: 279.58	Negative charged surface: 205.933	Volume: 259
Hydrophobic surface: 318.671	Hydrophilic surface: 183.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.