MMsINC Database Search


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

MMsINC code: MMs02395604

Type: Tautomer
Formula: C₁₄H₁₅N₅

SMILES:

N(/NC(N)=N)=C(\c1ccc(N)cc1)/c1ccccc1

InChI:

InChI=1/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15H2,(H4,16,17,19)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9974 kcal/mol

Physical Properties
Molecular Weight: 253.309 g/mol	logS: -3.7058	SlogP: 1.50427	Reactive groups: 0

Topological Properties
Globularity: 0.0407303	Sterimol/B1: 2.8563	Sterimol/B2: 3.01871	Sterimol/B3: 3.06593
Sterimol/B4: 8.40834	Sterimol/L: 13.6864

Surface and Volume Properties
Accessible surface: 488.612	Positive charged surface: 303.404	Negative charged surface: 185.208	Volume: 250.375
Hydrophobic surface: 285.829	Hydrophilic surface: 202.783

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02395603
NCID-ZINC04707657