MMsINC Database Search


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MMsINC code: MMs02427729

Type: Tautomer
Formula: C₁₄H₁₆N₆

SMILES:

N(C(=N)C(Nc1ccc(N)cc1)=N)c1ccc(N)cc1

InChI:

InChI=1/C14H16N6/c15-9-1-5-11(6-2-9)19-13(17)14(18)20-12-7-3-10(16)4-8-12/h1-8H,15-16H2,(H2,17,19)(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.093 kcal/mol

Physical Properties
Molecular Weight: 268.324 g/mol	logS: -3.42668	SlogP: 2.32954	Reactive groups: 0

Topological Properties
Globularity: 0.00954776	Sterimol/B1: 2.52636	Sterimol/B2: 2.74069	Sterimol/B3: 3.88386
Sterimol/B4: 4.07854	Sterimol/L: 18.0629

Surface and Volume Properties
Accessible surface: 511.702	Positive charged surface: 331.862	Negative charged surface: 179.84	Volume: 260
Hydrophobic surface: 283.584	Hydrophilic surface: 228.118

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:

MMs02427728
NCID-ZINC05011412