MMsINC Database Search


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MMsINC code: MMs00287094

Type: Tautomer
Formula: C₁₇H₁₆N₄

SMILES:

[nH]1c2cc(ccc2nc1C)Cc1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C17H16N4/c1-10-18-14-5-3-12(8-16(14)20-10)7-13-4-6-15-17(9-13)21-11(2)19-15/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5008 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.32524	SlogP: 3.64681	Reactive groups: 0

Topological Properties
Globularity: 0.0804353	Sterimol/B1: 2.46919	Sterimol/B2: 2.74393	Sterimol/B3: 4.44997
Sterimol/B4: 6.89944	Sterimol/L: 16.2943

Surface and Volume Properties
Accessible surface: 534.89	Positive charged surface: 340.552	Negative charged surface: 194.338	Volume: 275
Hydrophobic surface: 438.863	Hydrophilic surface: 96.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs00287093
ASINEX-ZINC03153440