MMsINC Database Search


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MMsINC code: MMs02746475

Type: Neutral
Formula: C₁₉H₁₃N

SMILES:

n1c-2c(ccc1)/C(/c1c-2cccc1)=C/c1ccccc1

InChI:

InChI=1/C19H13N/c1-2-7-14(8-3-1)13-18-15-9-4-5-10-16(15)19-17(18)11-6-12-20-19/h1-13H/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.954 kcal/mol

Physical Properties
Molecular Weight: 255.32 g/mol	logS: -5.21464	SlogP: 4.46819	Reactive groups: 0

Topological Properties
Globularity: 0.053162	Sterimol/B1: 3.08568	Sterimol/B2: 3.39179	Sterimol/B3: 4.03773
Sterimol/B4: 6.60126	Sterimol/L: 14.2763

Surface and Volume Properties
Accessible surface: 474.77	Positive charged surface: 273.019	Negative charged surface: 195.564	Volume: 263
Hydrophobic surface: 454.949	Hydrophilic surface: 19.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.