MMsINC Database Search


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MMsINC code: MMs00509807

Type: Neutral
Formula: C₁₅H₁₃N

SMILES:

[nH]1c2cc(ccc2cc1-c1ccccc1)C

InChI:

InChI=1/C15H13N/c1-11-7-8-13-10-15(16-14(13)9-11)12-5-3-2-4-6-12/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4026 kcal/mol

Physical Properties
Molecular Weight: 207.276 g/mol	logS: -4.54388	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.00419022	Sterimol/B1: 2.10383	Sterimol/B2: 2.51228	Sterimol/B3: 3.01964
Sterimol/B4: 5.21012	Sterimol/L: 14.9171

Surface and Volume Properties
Accessible surface: 441.59	Positive charged surface: 231.775	Negative charged surface: 205.052	Volume: 219.875
Hydrophobic surface: 419.259	Hydrophilic surface: 22.331

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.