MMsINC Database Search


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MMsINC code: MMs02404023

Type: Tautomer
Formula: C₁₄H₁₅N₅

SMILES:

N(/NC(N)=N)=C(\c1ccccc1N)/c1ccccc1

InChI:

InChI=1/C14H15N5/c15-12-9-5-4-8-11(12)13(18-19-14(16)17)10-6-2-1-3-7-10/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)=83.9938 kcal/mol

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

Topological Properties
Globularity: 0.166106	Sterimol/B1: 3.21313	Sterimol/B2: 3.49617	Sterimol/B3: 4.094
Sterimol/B4: 8.28003	Sterimol/L: 13.1386

Surface and Volume Properties
Accessible surface: 491.624	Positive charged surface: 304.865	Negative charged surface: 186.758	Volume: 249.125
Hydrophobic surface: 306.555	Hydrophilic surface: 185.069

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:

MMs02404022
NCID-ZINC04775280