MMsINC Database Search


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MMsINC code: MMs02876444

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

N#Cc1ccccc1C(C)c1ccccc1

InChI:

InChI=1/C15H13N/c1-12(13-7-3-2-4-8-13)15-10-6-5-9-14(15)11-16/h2-10,12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0643 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.36741	SlogP: 3.71008	Reactive groups: 0

Topological Properties
Globularity: 0.276206	Sterimol/B1: 2.01509	Sterimol/B2: 4.42779	Sterimol/B3: 5.34872
Sterimol/B4: 5.59812	Sterimol/L: 11.698

Surface and Volume Properties
Accessible surface: 430.058	Positive charged surface: 227.876	Negative charged surface: 202.181	Volume: 222.625
Hydrophobic surface: 346.856	Hydrophilic surface: 83.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.