MMsINC Database Search


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MMsINC code: MMs02261656

Type: Tautomer
Formula: C₁₂H₁₂N₄+2

SMILES:

[nH+]1c2c(ccc1N)ccc1c2[nH+]c(N)cc1

InChI:

InChI=1/C12H10N4/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H,(H2,13,15)(H2,14,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6137 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.57746	SlogP: 0.7856	Reactive groups: 0

Topological Properties
Globularity: 7.60141e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.09784	Sterimol/B3: 2.44363
Sterimol/B4: 7.00827	Sterimol/L: 12.1594

Surface and Volume Properties
Accessible surface: 411.958	Positive charged surface: 271.812	Negative charged surface: 129.074	Volume: 207.5
Hydrophobic surface: 227.255	Hydrophilic surface: 184.703

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

MMs02261655
NCID-ZINC01610836