MMsINC Database Search


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MMsINC code: MMs02199216

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

[nH]1c2c(cc(cc2)C)c2c1cccc2

InChI:

InChI=1/C13H11N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0648 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.99538	SlogP: 3.62952	Reactive groups: 0

Topological Properties
Globularity: 0.00753696	Sterimol/B1: 2.1041	Sterimol/B2: 2.51221	Sterimol/B3: 2.8475
Sterimol/B4: 5.60354	Sterimol/L: 12.6922

Surface and Volume Properties
Accessible surface: 393.506	Positive charged surface: 210.011	Negative charged surface: 171.78	Volume: 189.875
Hydrophobic surface: 370.558	Hydrophilic surface: 22.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.