MMsINC Database Search


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MMsINC code: MMs02392364

Type: Neutral
Formula: C₇H₆N₅-

SMILES:

n1nn[n-]c1Nc1ccccc1

InChI:

InChI=1/C7H6N5/c1-2-4-6(5-3-1)8-7-9-11-12-10-7/h1-5H,(H-,8,9,10,11,12)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1695 kcal/mol

Physical Properties
Molecular Weight: 160.16 g/mol	logS: -1.58191	SlogP: 0.5724	Reactive groups: 0

Topological Properties
Globularity: 8.35587e-09	Sterimol/B1: 2.09719	Sterimol/B2: 2.09748	Sterimol/B3: 3.48369
Sterimol/B4: 4.3252	Sterimol/L: 11.9543

Surface and Volume Properties
Accessible surface: 338.608	Positive charged surface: 136.763	Negative charged surface: 201.845	Volume: 146.25
Hydrophobic surface: 193.714	Hydrophilic surface: 144.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02392365
NCID-ZINC04638537