MMsINC Database Search


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MMsINC code: MMs00768886

Type: Tautomer
Formula: C₁₇H₁₅N₅S

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2c(nc1C)C=C(C=C2)C

InChI:

InChI=1/C17H15N5S/c1-11-6-8-22-15(9-11)19-12(2)16(22)13-10-23-17(20-13)21-14-5-3-4-7-18-14/h3-10H,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6986 kcal/mol

Physical Properties
Molecular Weight: 321.408 g/mol	logS: -3.7683	SlogP: 4.34122	Reactive groups: 0

Topological Properties
Globularity: 0.0114814	Sterimol/B1: 2.36009	Sterimol/B2: 3.2037	Sterimol/B3: 3.24618
Sterimol/B4: 6.80859	Sterimol/L: 18.0892

Surface and Volume Properties
Accessible surface: 561.759	Positive charged surface: 328.715	Negative charged surface: 233.044	Volume: 301.75
Hydrophobic surface: 491.479	Hydrophilic surface: 70.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00768885
CHEMBRIDGE-ZINC04370167