MMsINC Database Search


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MMsINC code: MMs00021191

Type: Neutral
Formula: C₁₅H₁₁N

SMILES:

N#C\C(=C\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5066 kcal/mol

Physical Properties
Molecular Weight: 205.26 g/mol	logS: -4.01912	SlogP: 3.75078	Reactive groups: 0

Topological Properties
Globularity: 0.215278	Sterimol/B1: 2.7854	Sterimol/B2: 2.85432	Sterimol/B3: 4.33607
Sterimol/B4: 7.5177	Sterimol/L: 10.7633

Surface and Volume Properties
Accessible surface: 423.968	Positive charged surface: 228.185	Negative charged surface: 195.783	Volume: 218.625
Hydrophobic surface: 349.728	Hydrophilic surface: 74.24

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.