MMsINC Database Search


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MMsINC code: MMs03809089

Type: Neutral
Formula: C₁₅H₁₂N₄S

SMILES:

s1c2c(cc1\C=N\N=C(/N)\c1ncccc1)cccc2

InChI:

InChI=1/C15H12N4S/c16-15(13-6-3-4-8-17-13)19-18-10-12-9-11-5-1-2-7-14(11)20-12/h1-10H,(H2,16,19)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3371 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -4.28704	SlogP: 3.0357	Reactive groups: 0

Topological Properties
Globularity: 6.51482e-08	Sterimol/B1: 2.18363	Sterimol/B2: 2.18637	Sterimol/B3: 3.44699
Sterimol/B4: 4.58502	Sterimol/L: 18.2787

Surface and Volume Properties
Accessible surface: 532.61	Positive charged surface: 307.152	Negative charged surface: 219.922	Volume: 267.875
Hydrophobic surface: 423.837	Hydrophilic surface: 108.773

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

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Ions/Tautomers related molecules: no related molecules available.