MMsINC Database Search


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MMsINC code: MMs02226026

Type: Neutral
Formula: C₈H₉N₆-

SMILES:

n1nn[n-]c1NNCc1ccccc1

InChI:

InChI=1/C8H9N6/c1-2-4-7(5-3-1)6-9-10-8-11-13-14-12-8/h1-5,9H,6H2,(H-,10,11,12,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9867 kcal/mol

Physical Properties
Molecular Weight: 189.202 g/mol	logS: -1.04167	SlogP: 0.2119	Reactive groups: 0

Topological Properties
Globularity: 0.0321767	Sterimol/B1: 2.42107	Sterimol/B2: 2.9698	Sterimol/B3: 3.51607
Sterimol/B4: 4.23848	Sterimol/L: 13.6963

Surface and Volume Properties
Accessible surface: 389.115	Positive charged surface: 179.465	Negative charged surface: 209.65	Volume: 176.625
Hydrophobic surface: 212.661	Hydrophilic surface: 176.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02226027
NCID-ZINC01564380