MMsINC Database Search


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MMsINC code: MMs02260663

Type: Neutral
Formula: C₁₃H₁₀N+

SMILES:

[n+]12c3c(ccc1cccc2)cccc3

InChI:

InChI=1/C13H10N/c1-2-7-13-11(5-1)8-9-12-6-3-4-10-14(12)13/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6133 kcal/mol

Physical Properties
Molecular Weight: 180.23 g/mol	logS: -3.27674	SlogP: 2.5785	Reactive groups: 0

Topological Properties
Globularity: 1.21406e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09877	Sterimol/B3: 3.64268
Sterimol/B4: 4.86974	Sterimol/L: 12.0131

Surface and Volume Properties
Accessible surface: 373.679	Positive charged surface: 204.503	Negative charged surface: 163.641	Volume: 186.75
Hydrophobic surface: 345.072	Hydrophilic surface: 28.607

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.