MMsINC Database Search


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MMsINC code: MMs02376196

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[n+]12c(cc3c(cccc3)c1N)cccc2

InChI:

InChI=1/C13H10N2/c14-13-12-7-2-1-5-10(12)9-11-6-3-4-8-15(11)13/h1-9,14H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5362 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -3.34008	SlogP: 2.1607	Reactive groups: 0

Topological Properties
Globularity: 0.000154266	Sterimol/B1: 2.09715	Sterimol/B2: 2.10465	Sterimol/B3: 3.32819
Sterimol/B4: 5.35846	Sterimol/L: 12.0577

Surface and Volume Properties
Accessible surface: 391.156	Positive charged surface: 226.734	Negative charged surface: 153.601	Volume: 198.75
Hydrophobic surface: 313.497	Hydrophilic surface: 77.659

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.