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MMsINC code: MMs01738733

Type: Tautomer
Formula: C₁₅H₁₂N₄

SMILES:

n1c2c(ccc1C(Nc1cccnc1)=N)cccc2

InChI:

InChI=1/C15H12N4/c16-15(18-12-5-3-9-17-10-12)14-8-7-11-4-1-2-6-13(11)19-14/h1-10H,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0512 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -3.03895	SlogP: 3.06727	Reactive groups: 0

Topological Properties
Globularity: 0.0163296	Sterimol/B1: 2.74949	Sterimol/B2: 2.8268	Sterimol/B3: 3.58842
Sterimol/B4: 5.03781	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 474.56	Positive charged surface: 286.616	Negative charged surface: 182.754	Volume: 241.25
Hydrophobic surface: 385.367	Hydrophilic surface: 89.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01738732
IBS-ZINC00492757