MMsINC Database Search


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MMsINC code: MMs02249176

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1cc2c(c3c(cc2)cccc3)cc1

InChI:

InChI=1/C14H11N/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9893 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.86152	SlogP: 3.5752	Reactive groups: 0

Topological Properties
Globularity: 1.78954e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10059	Sterimol/B3: 3.64432
Sterimol/B4: 4.8972	Sterimol/L: 12.91

Surface and Volume Properties
Accessible surface: 395.876	Positive charged surface: 205.106	Negative charged surface: 168.627	Volume: 199.625
Hydrophobic surface: 335.846	Hydrophilic surface: 60.03

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