MMsINC Database Search


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MMsINC code: MMs02322543

Type: Neutral
Formula: C₁₆H₁₁N

SMILES:

[nH]1c2c(c3c1cccc3)ccc1c2cccc1

InChI:

InChI=1/C16H11N/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.939 kcal/mol

Physical Properties
Molecular Weight: 217.271 g/mol	logS: -5.39934	SlogP: 4.4743	Reactive groups: 0

Topological Properties
Globularity: 1.73815e-07	Sterimol/B1: 2.09908	Sterimol/B2: 2.09927	Sterimol/B3: 3.78306
Sterimol/B4: 4.80399	Sterimol/L: 13.8011

Surface and Volume Properties
Accessible surface: 429.74	Positive charged surface: 205.807	Negative charged surface: 201.137	Volume: 221.5
Hydrophobic surface: 413.343	Hydrophilic surface: 16.397

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.