MMsINC Database Search


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MMsINC code: MMs02238391

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

Nc1c-2c(Cc3c-2cccc3)ccc1

InChI:

InChI=1/C13H11N/c14-12-7-3-5-10-8-9-4-1-2-6-11(9)13(10)12/h1-7H,8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6033 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -4.00302	SlogP: 2.83997	Reactive groups: 0

Topological Properties
Globularity: 0.0102475	Sterimol/B1: 2.3778	Sterimol/B2: 2.37966	Sterimol/B3: 4.10163
Sterimol/B4: 4.4562	Sterimol/L: 11.9896

Surface and Volume Properties
Accessible surface: 377.102	Positive charged surface: 219.694	Negative charged surface: 146.789	Volume: 189.25
Hydrophobic surface: 331.857	Hydrophilic surface: 45.245

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.