MMsINC Database Search


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MMsINC code: MMs02997487

Type: Neutral
Formula: C₁₂H₁₀N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CC#C

InChI:

InChI=1/C12H10N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h1,3-7,9-10H,8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9236 kcal/mol

Physical Properties
Molecular Weight: 168.219 g/mol	logS: -2.79289	SlogP: 2.02691	Reactive groups: 0

Topological Properties
Globularity: 0.0887759	Sterimol/B1: 2.38977	Sterimol/B2: 3.46016	Sterimol/B3: 4.38795
Sterimol/B4: 4.9375	Sterimol/L: 12.1349

Surface and Volume Properties
Accessible surface: 395.594	Positive charged surface: 215.163	Negative charged surface: 167.456	Volume: 183.375
Hydrophobic surface: 345.192	Hydrophilic surface: 50.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.