MMsINC Database Search


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MMsINC code: MMs01231543

Type: Tautomer
Formula: C₁₆H₁₄N₄

SMILES:

n1c(cn(\N=C/c2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.406 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.60805	SlogP: 3.0145	Reactive groups: 0

Topological Properties
Globularity: 0.154364	Sterimol/B1: 2.34094	Sterimol/B2: 2.56615	Sterimol/B3: 5.00544
Sterimol/B4: 7.94345	Sterimol/L: 12.872

Surface and Volume Properties
Accessible surface: 495.198	Positive charged surface: 294.786	Negative charged surface: 200.411	Volume: 259.375
Hydrophobic surface: 368.105	Hydrophilic surface: 127.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01231540
ENAMINE-ZINC00493141