MMsINC Database Search


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MMsINC code: MMs00471979

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(-c2ccccc2)c(N)c(nc1N)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-13-14(11-7-3-1-4-8-11)19-16(18)20-15(13)12-9-5-2-6-10-12/h1-10H,17H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0698 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -5.1216	SlogP: 2.975	Reactive groups: 0

Topological Properties
Globularity: 0.0597583	Sterimol/B1: 2.76833	Sterimol/B2: 2.93028	Sterimol/B3: 3.25745
Sterimol/B4: 7.33776	Sterimol/L: 14.7297

Surface and Volume Properties
Accessible surface: 499.057	Positive charged surface: 305.955	Negative charged surface: 186.079	Volume: 258.25
Hydrophobic surface: 364.513	Hydrophilic surface: 134.544

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.