MMsINC Database Search


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MMsINC code: MMs01431774

Type: Neutral
Formula: C₁₅H₁₁N₇S

SMILES:

S(c1nc(nc2c1cccc2)-c1cccnc1)c1nnnn1C

InChI:

InChI=1/C15H11N7S/c1-22-15(19-20-21-22)23-14-11-6-2-3-7-12(11)17-13(18-14)10-5-4-8-16-9-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2274 kcal/mol

Physical Properties
Molecular Weight: 321.368 g/mol	logS: -5.16479	SlogP: 2.7257	Reactive groups: 0

Topological Properties
Globularity: 0.00543327	Sterimol/B1: 2.18569	Sterimol/B2: 2.51325	Sterimol/B3: 3.73649
Sterimol/B4: 9.31152	Sterimol/L: 13.4368

Surface and Volume Properties
Accessible surface: 521.378	Positive charged surface: 303.955	Negative charged surface: 182.143	Volume: 283.875
Hydrophobic surface: 427.406	Hydrophilic surface: 93.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.