MMsINC Database Search


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MMsINC code: MMs02284831

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

Nc1ccccc1C(=C)c1ccccc1

InChI:

InChI=1/C14H13N/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-10H,1,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9986 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.66649	SlogP: 3.14759	Reactive groups: 0

Topological Properties
Globularity: 0.162007	Sterimol/B1: 2.097	Sterimol/B2: 2.84023	Sterimol/B3: 5.03442
Sterimol/B4: 5.59181	Sterimol/L: 12.1945

Surface and Volume Properties
Accessible surface: 418.901	Positive charged surface: 238.228	Negative charged surface: 180.674	Volume: 213.75
Hydrophobic surface: 350.324	Hydrophilic surface: 68.577

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.