MMsINC Database Search


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MMsINC code: MMs03452686

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1c2c(c3c(cc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9836 kcal/mol

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

Topological Properties
Globularity: 2.00342e-07	Sterimol/B1: 2.09706	Sterimol/B2: 2.09956	Sterimol/B3: 4.3699
Sterimol/B4: 4.75902	Sterimol/L: 12.1228

Surface and Volume Properties
Accessible surface: 389.704	Positive charged surface: 198.304	Negative charged surface: 169.258	Volume: 197.25
Hydrophobic surface: 338.378	Hydrophilic surface: 51.326

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.