MMsINC Database Search


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MMsINC code: MMs00104488

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1n(-c2ccccc2C)c(N)cc1-c1ccc(N)cc1

InChI:

InChI=1/C16H16N4/c1-11-4-2-3-5-15(11)20-16(18)10-14(19-20)12-6-8-13(17)9-7-12/h2-10H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.693 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.84746	SlogP: 3.01212	Reactive groups: 0

Topological Properties
Globularity: 0.0406177	Sterimol/B1: 2.12229	Sterimol/B2: 2.19892	Sterimol/B3: 4.36718
Sterimol/B4: 6.99491	Sterimol/L: 16.0211

Surface and Volume Properties
Accessible surface: 508.997	Positive charged surface: 295.713	Negative charged surface: 213.284	Volume: 266.125
Hydrophobic surface: 386.86	Hydrophilic surface: 122.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.