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ALFAAESAR-ZINC02170122

MMsINC code: MMs00022859

Type: Neutral
Formula: C₆H₄N₅-

SMILES:

n1nn[n-]c1-c1ccncc1

InChI:

InChI=1/C6H4N5/c1-3-7-4-2-5(1)6-8-10-11-9-6/h1-4H/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.397 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 146.133 g/mol	logS: -0.78737	SlogP: -0.1092	Reactive groups: 0

Topological Properties
Globularity: 1.61696e-08	Sterimol/B1: 2.09708	Sterimol/B2: 2.0977	Sterimol/B3: 2.44856
Sterimol/B4: 4.84716	Sterimol/L: 10.2115

Surface and Volume Properties
Accessible surface: 302.828	Positive charged surface: 143.852	Negative charged surface: 158.975	Volume: 129.625
Hydrophobic surface: 162.754	Hydrophilic surface: 140.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

MMs00022860
ALFAAESAR-ZINC02170122