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PUBCHEM-ZINC01439374

MMsINC code: MMs02805806

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1ccc2c(cccc2)c1C(N)=N

InChI:

InChI=1/C10H9N3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-6H,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7649 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.61042	SlogP: 1.51887	Reactive groups: 0

Topological Properties
Globularity: 0.112356	Sterimol/B1: 3.0605	Sterimol/B2: 3.3234	Sterimol/B3: 3.54172
Sterimol/B4: 6.522	Sterimol/L: 10.246

Surface and Volume Properties
Accessible surface: 364.131	Positive charged surface: 221.911	Negative charged surface: 133.34	Volume: 169.625
Hydrophobic surface: 233.65	Hydrophilic surface: 130.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02805807
PUBCHEM-ZINC01439374