MMsINC Database Search


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MMsINC code: MMs02343843

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

n1c(nc(nc1-c1ccccc1)N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.2114 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -6.14414	SlogP: 2.7878	Reactive groups: 0

Topological Properties
Globularity: 5.32055e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10413	Sterimol/B3: 3.25968
Sterimol/B4: 7.44432	Sterimol/L: 14.5169

Surface and Volume Properties
Accessible surface: 482.088	Positive charged surface: 263.566	Negative charged surface: 207.451	Volume: 244.375
Hydrophobic surface: 369.15	Hydrophilic surface: 112.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.