MMsINC Database Search


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MMsINC code: MMs02226425

Type: Neutral
Formula: C₁₉H₁₁N

SMILES:

n1c2c3c4c(c5c(cc4c1)cccc5)ccc3ccc2

InChI:

InChI=1/C19H11N/c1-2-6-15-13(4-1)10-14-11-20-17-7-3-5-12-8-9-16(15)18(14)19(12)17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1601 kcal/mol

Physical Properties
Molecular Weight: 253.304 g/mol	logS: -7.05856	SlogP: 5.1322	Reactive groups: 0

Topological Properties
Globularity: 7.39661e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09952	Sterimol/B3: 4.83989
Sterimol/B4: 5.22771	Sterimol/L: 14.2546

Surface and Volume Properties
Accessible surface: 453.893	Positive charged surface: 226.906	Negative charged surface: 188.237	Volume: 251.75
Hydrophobic surface: 432.766	Hydrophilic surface: 21.127

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.