MMsINC Database Search


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MMsINC code: MMs01243341

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

Nc1cc-2c(Cc3c-2cccc3)cc1

InChI:

InChI=1/C13H11N/c14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8683 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -4.00302	SlogP: 2.83997	Reactive groups: 0

Topological Properties
Globularity: 0.00825865	Sterimol/B1: 2.37743	Sterimol/B2: 2.37966	Sterimol/B3: 3.67661
Sterimol/B4: 4.61867	Sterimol/L: 12.4764

Surface and Volume Properties
Accessible surface: 387.487	Positive charged surface: 230.859	Negative charged surface: 145.515	Volume: 190.125
Hydrophobic surface: 325.881	Hydrophilic surface: 61.606

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.