MMsINC Database Search


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MMsINC code: MMs01950500

Type: Tautomer
Formula: C₁₇H₁₃N₃S

SMILES:

S(Cc1c2c(ccc1)cccc2)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H13N3S/c1-2-8-14-12(5-1)6-3-7-13(14)11-21-17-19-15-9-4-10-18-16(15)20-17/h1-10H,11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2305 kcal/mol

Physical Properties
Molecular Weight: 291.378 g/mol	logS: -7.05242	SlogP: 4.6698	Reactive groups: 0

Topological Properties
Globularity: 0.0488263	Sterimol/B1: 2.73071	Sterimol/B2: 3.69759	Sterimol/B3: 3.76598
Sterimol/B4: 7.21664	Sterimol/L: 16.573

Surface and Volume Properties
Accessible surface: 533.594	Positive charged surface: 297.17	Negative charged surface: 226.485	Volume: 276.875
Hydrophobic surface: 419.613	Hydrophilic surface: 113.981

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:

MMs01950499
IBS-ZINC05460026