MMsINC Database Search


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MMsINC code: MMs00589989

Type: Tautomer
Formula: C₁₆H₁₁N₃

SMILES:

[nH]1c2c(nc1-c1c3c(ncc1)cccc3)cccc2

InChI:

InChI=1/C16H11N3/c1-2-6-13-11(5-1)12(9-10-17-13)16-18-14-7-3-4-8-15(14)19-16/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3318 kcal/mol

Physical Properties
Molecular Weight: 245.285 g/mol	logS: -5.07878	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 1.30881e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09908	Sterimol/B3: 2.53939
Sterimol/B4: 7.45173	Sterimol/L: 14.3749

Surface and Volume Properties
Accessible surface: 454.313	Positive charged surface: 261.308	Negative charged surface: 187.469	Volume: 238.5
Hydrophobic surface: 407.687	Hydrophilic surface: 46.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00589988
CHEMBRIDGE-ZINC00127684