MMsINC Database Search


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MMsINC code: MMs00170276

Type: Neutral
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1c2c3c(ccc2nc1-c1ncccc1)cccc3

InChI:

InChI=1/C16H11N3/c1-2-6-12-11(5-1)8-9-13-15(12)19-16(18-13)14-7-3-4-10-17-14/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6064 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -5.07878	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 1.49381e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10058	Sterimol/B3: 3.50895
Sterimol/B4: 5.95615	Sterimol/L: 15.3901

Surface and Volume Properties
Accessible surface: 470.689	Positive charged surface: 266.386	Negative charged surface: 193.232	Volume: 240
Hydrophobic surface: 422.17	Hydrophilic surface: 48.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.