MMsINC Database Search


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MMsINC code: MMs00634236

Type: Tautomer
Formula: C₁₆H₁₄N₆S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1C)-c1ncccc1

InChI:

InChI=1/C16H14N6S/c1-22-15(13-8-4-5-9-17-13)20-21-16(22)23-10-14-18-11-6-2-3-7-12(11)19-14/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6693 kcal/mol

Physical Properties
Molecular Weight: 322.396 g/mol	logS: -4.91627	SlogP: 3.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0312242	Sterimol/B1: 1.9787	Sterimol/B2: 3.77938	Sterimol/B3: 4.12761
Sterimol/B4: 5.74843	Sterimol/L: 19.6958

Surface and Volume Properties
Accessible surface: 578.651	Positive charged surface: 359.863	Negative charged surface: 218.788	Volume: 296.375
Hydrophobic surface: 446.166	Hydrophilic surface: 132.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00634235
CHEMBRIDGE-ZINC00615086