MMsINC Database Search


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MMsINC code: MMs02609497

Type: Neutral
Formula: C₁₃H₉N₃

SMILES:

n1c2ncccc2ccc1-c1ncccc1

InChI:

InChI=1/C13H9N3/c1-2-8-14-11(5-1)12-7-6-10-4-3-9-15-13(10)16-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4787 kcal/mol

Physical Properties
Molecular Weight: 207.236 g/mol	logS: -3.53074	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 1.67947e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 2.63856
Sterimol/B4: 5.62404	Sterimol/L: 14.1483

Surface and Volume Properties
Accessible surface: 413.497	Positive charged surface: 255.211	Negative charged surface: 152.75	Volume: 204.5
Hydrophobic surface: 359.978	Hydrophilic surface: 53.519

Pharmacophoric Properties
Hydrogen bond donors: 0	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.