MMsINC Database Search


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MMsINC code: MMs01732478

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

n1c2c(c3ncccc3c1C)cccc2

InChI:

InChI=1/C13H10N2/c1-9-10-6-4-8-14-13(10)11-5-2-3-7-12(11)15-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7606 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -2.87535	SlogP: 3.09142	Reactive groups: 0

Topological Properties
Globularity: 0.00946312	Sterimol/B1: 2.09863	Sterimol/B2: 2.36254	Sterimol/B3: 2.512
Sterimol/B4: 7.61543	Sterimol/L: 11.7148

Surface and Volume Properties
Accessible surface: 391.551	Positive charged surface: 237.822	Negative charged surface: 143.223	Volume: 196
Hydrophobic surface: 359.739	Hydrophilic surface: 31.812

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