MMsINC Database Search


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MMsINC code: MMs00044407

Type: Neutral
Formula: C₈H₇N₃

SMILES:

n1ccc2c(nccc2)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0279 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -0.74742	SlogP: 1.212	Reactive groups: 0

Topological Properties
Globularity: 2.9985e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 3.85416
Sterimol/B4: 4.54645	Sterimol/L: 9.52494

Surface and Volume Properties
Accessible surface: 315.46	Positive charged surface: 225.59	Negative charged surface: 84.335	Volume: 141
Hydrophobic surface: 214.529	Hydrophilic surface: 100.931

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.