MMsINC Database Search


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MMsINC code: MMs02214322

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cncc(-c2ccccc2)c1N

InChI:

InChI=1/C10H9N3/c11-10-9(6-12-7-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2747 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.74626	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 0.0728895	Sterimol/B1: 2.71794	Sterimol/B2: 2.74724	Sterimol/B3: 3.74133
Sterimol/B4: 4.05525	Sterimol/L: 12.0478

Surface and Volume Properties
Accessible surface: 360.419	Positive charged surface: 235.312	Negative charged surface: 121.134	Volume: 169.875
Hydrophobic surface: 237.783	Hydrophilic surface: 122.636

Pharmacophoric Properties
Hydrogen bond donors: 1	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.