MMsINC Database Search


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MMsINC code: MMs00009705

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

Nc1cc2c(cc1)cc1c(c2)cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2971 kcal/mol

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

Topological Properties
Globularity: 9.02537e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09917	Sterimol/B3: 3.81513
Sterimol/B4: 4.56099	Sterimol/L: 13.1318

Surface and Volume Properties
Accessible surface: 407.258	Positive charged surface: 213.235	Negative charged surface: 171.88	Volume: 200.625
Hydrophobic surface: 348.055	Hydrophilic surface: 59.203

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.