MMsINC Database Search


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MMsINC code: MMs02656781

Type: Neutral
Formula: C₁₂H₁₁N₂+

SMILES:

[n+]1(c2[nH]c3c(c2ccc1)cccc3)C

InChI:

InChI=1/C12H10N2/c1-14-8-4-6-10-9-5-2-3-7-11(9)13-12(10)14/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7522 kcal/mol

Physical Properties
Molecular Weight: 183.234 g/mol	logS: -3.84256	SlogP: 2.5048	Reactive groups: 0

Topological Properties
Globularity: 0.00875303	Sterimol/B1: 2.11355	Sterimol/B2: 2.41564	Sterimol/B3: 2.51365
Sterimol/B4: 6.12926	Sterimol/L: 11.6403

Surface and Volume Properties
Accessible surface: 385.489	Positive charged surface: 253.777	Negative charged surface: 119.242	Volume: 188.125
Hydrophobic surface: 329.77	Hydrophilic surface: 55.719

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.