MMsINC Database Search


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MMsINC code: MMs02745953

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

Nc1c2c3c4c(c1)cccc4ccc3ccc2

InChI:

InChI=1/C16H11N/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.193 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -6.1909	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 2.62346e-07	Sterimol/B1: 2.0982	Sterimol/B2: 2.09846	Sterimol/B3: 3.98179
Sterimol/B4: 6.34648	Sterimol/L: 11.5256

Surface and Volume Properties
Accessible surface: 405.676	Positive charged surface: 202.512	Negative charged surface: 169.951	Volume: 219
Hydrophobic surface: 357.107	Hydrophilic surface: 48.569

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.