MMsINC Database Search


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MMsINC code: MMs02151878

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

n1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8593 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.00092	SlogP: 3.252	Reactive groups: 0

Topological Properties
Globularity: 4.61317e-07	Sterimol/B1: 2.09966	Sterimol/B2: 2.1	Sterimol/B3: 3.55187
Sterimol/B4: 4.09633	Sterimol/L: 13.5946

Surface and Volume Properties
Accessible surface: 409.664	Positive charged surface: 240.636	Negative charged surface: 169.028	Volume: 196.125
Hydrophobic surface: 395.136	Hydrophilic surface: 14.528

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