MMsINC Database Search


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MMsINC code: MMs00095820

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n1c2cc(N)ccc2n(c1-c1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C19H16N4/c20-14-8-6-13(7-9-14)19-22-17-12-15(21)10-11-18(17)23(19)16-4-2-1-3-5-16/h1-12H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.73 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.64987	SlogP: 3.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0470162	Sterimol/B1: 2.44424	Sterimol/B2: 3.37403	Sterimol/B3: 3.49777
Sterimol/B4: 9.11135	Sterimol/L: 15.4161

Surface and Volume Properties
Accessible surface: 534.189	Positive charged surface: 330.936	Negative charged surface: 203.253	Volume: 295.875
Hydrophobic surface: 391.514	Hydrophilic surface: 142.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00095819
ASINEX-ZINC00236214