MMsINC Database Search


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MMsINC code: MMs02218259

Type: Neutral
Formula: C₁₄H₁₁N

SMILES:

[nH]1cc(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C14H11N/c1-2-6-11(7-3-1)13-10-15-14-9-5-4-8-12(13)14/h1-10,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2426 kcal/mol

Physical Properties
Molecular Weight: 193.249 g/mol	logS: -4.10116	SlogP: 3.8349	Reactive groups: 0

Topological Properties
Globularity: 0.0541316	Sterimol/B1: 2.79709	Sterimol/B2: 2.94745	Sterimol/B3: 3.7543
Sterimol/B4: 4.95301	Sterimol/L: 12.8289

Surface and Volume Properties
Accessible surface: 406.473	Positive charged surface: 217.83	Negative charged surface: 184.022	Volume: 203
Hydrophobic surface: 359.629	Hydrophilic surface: 46.844

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.