MMsINC Database Search


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MMsINC code: MMs02805584

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cnccc1-c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1829 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.4038	SlogP: 1.7258	Reactive groups: 0

Topological Properties
Globularity: 2.26573e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09924	Sterimol/B3: 2.50694
Sterimol/B4: 4.88678	Sterimol/L: 12.1477

Surface and Volume Properties
Accessible surface: 364.06	Positive charged surface: 243.085	Negative charged surface: 115.439	Volume: 173.25
Hydrophobic surface: 238.31	Hydrophilic surface: 125.75

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.