MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02231304

Type: Tautomer
Formula: C₈H₁₂N₆

SMILES:

N(C(N)=N)c1ccc(NC(N)=N)cc1

InChI:

InChI=1/C8H12N6/c9-7(10)13-5-1-2-6(4-3-5)14-8(11)12/h1-4H,(H4,9,10,13)(H4,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.510924 kcal/mol

Physical Properties
Molecular Weight: 192.226 g/mol	logS: -2.085	SlogP: 0.29734	Reactive groups: 0

Topological Properties
Globularity: 0.0673612	Sterimol/B1: 2.42261	Sterimol/B2: 2.89249	Sterimol/B3: 3.11316
Sterimol/B4: 5.05909	Sterimol/L: 13.4029

Surface and Volume Properties
Accessible surface: 397.901	Positive charged surface: 269.691	Negative charged surface: 128.21	Volume: 180.75
Hydrophobic surface: 123.504	Hydrophilic surface: 274.397

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02231303
NCID-ZINC01571105