MMsINC Database Search


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MMsINC code: MMs01226154

Type: Tautomer
Formula: C₁₅H₁₄N₄

SMILES:

n1c(cn(Nc2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C15H14N4/c16-15-17-14(12-7-3-1-4-8-12)11-19(15)18-13-9-5-2-6-10-13/h1-11,18H,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6094 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -4.12206	SlogP: 3.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0252867	Sterimol/B1: 2.54843	Sterimol/B2: 3.11154	Sterimol/B3: 3.16501
Sterimol/B4: 7.44422	Sterimol/L: 14.5526

Surface and Volume Properties
Accessible surface: 484.707	Positive charged surface: 285.151	Negative charged surface: 199.556	Volume: 249.375
Hydrophobic surface: 372.547	Hydrophilic surface: 112.16

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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Parent related molecule:

MMs01226153
ENAMINE-ZINC00174373