MMsINC Database Search


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MMsINC code: MMs00012666

Type: Neutral
Formula: C₁₁H₉N

SMILES:

n1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6665 kcal/mol

Physical Properties
Molecular Weight: 155.2 g/mol	logS: -2.55312	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 9.01067e-07	Sterimol/B1: 2.09974	Sterimol/B2: 2.09991	Sterimol/B3: 3.60465
Sterimol/B4: 3.89933	Sterimol/L: 12.0767

Surface and Volume Properties
Accessible surface: 350.916	Positive charged surface: 197.441	Negative charged surface: 142.404	Volume: 166.375
Hydrophobic surface: 334.908	Hydrophilic surface: 16.008

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.