MMsINC Database Search


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MMsINC code: MMs03542768

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

N#Cc1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C14H11N/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8507 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -3.85219	SlogP: 3.14905	Reactive groups: 0

Topological Properties
Globularity: 0.150055	Sterimol/B1: 2.65745	Sterimol/B2: 3.62958	Sterimol/B3: 3.63012
Sterimol/B4: 4.86496	Sterimol/L: 13.4234

Surface and Volume Properties
Accessible surface: 421.717	Positive charged surface: 225.356	Negative charged surface: 196.362	Volume: 209.25
Hydrophobic surface: 342.085	Hydrophilic surface: 79.632

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.