MMsINC Database Search


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MMsINC code: MMs02270217

Type: Neutral
Formula: C₁₂H₁₁N₂+

SMILES:

[n+]1(cc2c3c([nH]c2cc1)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.899 kcal/mol

Physical Properties
Molecular Weight: 183.234 g/mol	logS: -2.13294	SlogP: 2.5048	Reactive groups: 0

Topological Properties
Globularity: 0.00765229	Sterimol/B1: 2.10198	Sterimol/B2: 2.51312	Sterimol/B3: 2.85746
Sterimol/B4: 5.56391	Sterimol/L: 12.6049

Surface and Volume Properties
Accessible surface: 390.994	Positive charged surface: 266.794	Negative charged surface: 112.485	Volume: 187.375
Hydrophobic surface: 309.976	Hydrophilic surface: 81.018

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.