MMsINC Database Search


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MMsINC code: MMs02169506

Type: Neutral
Formula: C₁₈H₁₂N₄

SMILES:

n1c2c(ccc1N=Nc1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C18H12N4/c1-3-7-15-13(5-1)9-11-17(19-15)21-22-18-12-10-14-6-2-4-8-16(14)20-18/h1-12H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2968 kcal/mol

Physical Properties
Molecular Weight: 284.322 g/mol	logS: -5.07728	SlogP: 5.1984	Reactive groups: 0

Topological Properties
Globularity: 8.58534e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09855	Sterimol/B3: 4.12093
Sterimol/B4: 4.79137	Sterimol/L: 18.082

Surface and Volume Properties
Accessible surface: 545.06	Positive charged surface: 278.877	Negative charged surface: 255.112	Volume: 278
Hydrophobic surface: 492.168	Hydrophilic surface: 52.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.