MMsINC Database Search


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MMsINC code: MMs00008336

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

n1ccccc1Cc1ccccc1

InChI:

InChI=1/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4432 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -2.08259	SlogP: 2.67237	Reactive groups: 0

Topological Properties
Globularity: 0.147259	Sterimol/B1: 2.50261	Sterimol/B2: 3.86236	Sterimol/B3: 3.92671
Sterimol/B4: 4.59142	Sterimol/L: 11.6175

Surface and Volume Properties
Accessible surface: 386.561	Positive charged surface: 243.893	Negative charged surface: 142.668	Volume: 183.5
Hydrophobic surface: 382.917	Hydrophilic surface: 3.644

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.