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ACROSORGANICS-ZINC00156390

MMsINC code: MMs00005411

Type: Tautomer
Formula: C₇H₉N₃

SMILES:

Nc1ccc(cc1)C(N)=N

InChI:

InChI=1/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6509 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.17 g/mol	logS: -1.55864	SlogP: 0.55287	Reactive groups: 0

Topological Properties
Globularity: 1.94515e-06	Sterimol/B1: 2.0964	Sterimol/B2: 2.10367	Sterimol/B3: 3.50149
Sterimol/B4: 3.92387	Sterimol/L: 10.6222

Surface and Volume Properties
Accessible surface: 312.174	Positive charged surface: 193.842	Negative charged surface: 118.332	Volume: 137.125
Hydrophobic surface: 138.905	Hydrophilic surface: 173.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00005410
ACROSORGANICS-ZINC00156390