MMsINC Database Search


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MMsINC code: MMs03003287

Type: Neutral
Formula: C₁₆H₁₃N

SMILES:

n1cc(c2c(cccc2)c1)Cc1ccccc1

InChI:

InChI=1/C16H13N/c1-2-6-13(7-3-1)10-15-12-17-11-14-8-4-5-9-16(14)15/h1-9,11-12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7963 kcal/mol

Physical Properties
Molecular Weight: 219.287 g/mol	logS: -3.80755	SlogP: 3.82557	Reactive groups: 0

Topological Properties
Globularity: 0.137223	Sterimol/B1: 2.13647	Sterimol/B2: 3.59422	Sterimol/B3: 4.78693
Sterimol/B4: 5.59244	Sterimol/L: 11.8701

Surface and Volume Properties
Accessible surface: 432.737	Positive charged surface: 259.031	Negative charged surface: 164.508	Volume: 230.5
Hydrophobic surface: 416.962	Hydrophilic surface: 15.775

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.