MMsINC Database Search


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MMsINC code: MMs00582999

Type: Neutral
Formula: C₁₇H₁₀N₆S

SMILES:

S1c2n(N=C1c1nc3c(cc1)cccc3)c(nn2)-c1ccncc1

InChI:

InChI=1/C17H10N6S/c1-2-4-13-11(3-1)5-6-14(19-13)16-22-23-15(20-21-17(23)24-16)12-7-9-18-10-8-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.653 kcal/mol

Physical Properties
Molecular Weight: 330.375 g/mol	logS: -5.58454	SlogP: 3.2039	Reactive groups: 0

Topological Properties
Globularity: 0.00218546	Sterimol/B1: 2.31084	Sterimol/B2: 2.47603	Sterimol/B3: 3.97787
Sterimol/B4: 5.95597	Sterimol/L: 17.6511

Surface and Volume Properties
Accessible surface: 548	Positive charged surface: 285.968	Negative charged surface: 256.496	Volume: 291.5
Hydrophobic surface: 434.743	Hydrophilic surface: 113.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.