MMsINC Database Search


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MMsINC code: MMs03241802

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1ccccc1/C(/n1nnc2c1cccc2)=C/c1ccccc1

InChI:

InChI=1/C19H14N4/c1-2-8-15(9-3-1)14-19(16-10-6-7-13-20-16)23-18-12-5-4-11-17(18)21-22-23/h1-14H/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.049 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.05262	SlogP: 3.68999	Reactive groups: 0

Topological Properties
Globularity: 0.0869578	Sterimol/B1: 3.23695	Sterimol/B2: 4.0317	Sterimol/B3: 4.18613
Sterimol/B4: 7.8475	Sterimol/L: 14.2621

Surface and Volume Properties
Accessible surface: 526.197	Positive charged surface: 276.462	Negative charged surface: 249.735	Volume: 293.375
Hydrophobic surface: 471.897	Hydrophilic surface: 54.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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.