MMsINC Database Search


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MMsINC code: MMs02288321

Type: Neutral
Formula: C₁₉H₁₄N₄

SMILES:

n1(Cc2ccccc2)c(-c2ccccc2)c(C#N)c(C#N)c1N

InChI:

InChI=1/C19H14N4/c20-11-16-17(12-21)19(22)23(13-14-7-3-1-4-8-14)18(16)15-9-5-2-6-10-15/h1-10H,13,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6304 kcal/mol

Physical Properties
Molecular Weight: 298.349 g/mol	logS: -4.61919	SlogP: 3.79537	Reactive groups: 0

Topological Properties
Globularity: 0.241652	Sterimol/B1: 2.31059	Sterimol/B2: 2.74425	Sterimol/B3: 4.99405
Sterimol/B4: 10.3877	Sterimol/L: 11.9131

Surface and Volume Properties
Accessible surface: 528.79	Positive charged surface: 274.651	Negative charged surface: 254.138	Volume: 300.75
Hydrophobic surface: 343.282	Hydrophilic surface: 185.508

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

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Ions/Tautomers related molecules: no related molecules available.