MMsINC Database Search


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MMsINC code: MMs02376210

Type: Neutral
Formula: C₁₂H₁₀N+

SMILES:

[n+]12c(-c3c(C1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1938 kcal/mol

Physical Properties
Molecular Weight: 168.219 g/mol	logS: -2.51394	SlogP: 2.2692	Reactive groups: 0

Topological Properties
Globularity: 0.01052	Sterimol/B1: 2.37718	Sterimol/B2: 2.37991	Sterimol/B3: 3.75647
Sterimol/B4: 4.09458	Sterimol/L: 11.9661

Surface and Volume Properties
Accessible surface: 367.261	Positive charged surface: 224.575	Negative charged surface: 136.842	Volume: 178.5
Hydrophobic surface: 336.765	Hydrophilic surface: 30.496

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.