MMsINC Database Search


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MMsINC code: MMs02316900

Type: Neutral
Formula: C₈H₇N₃

SMILES:

n1c2c(ncc1N)cccc2

InChI:

InChI=1/C8H7N3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.856 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -0.71622	SlogP: 1.212	Reactive groups: 0

Topological Properties
Globularity: 1.56379e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09827	Sterimol/B3: 3.4297
Sterimol/B4: 4.42743	Sterimol/L: 10.7083

Surface and Volume Properties
Accessible surface: 319.455	Positive charged surface: 206.728	Negative charged surface: 112.727	Volume: 141.125
Hydrophobic surface: 204.254	Hydrophilic surface: 115.201

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.