MMsINC Database Search


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MMsINC code: MMs00790958

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

S\1c2c(N(C)/C/1=N/N=C/c1cccnc1)cccc2

InChI:

InChI=1/C14H12N4S/c1-18-12-6-2-3-7-13(12)19-14(18)17-16-10-11-5-4-8-15-9-11/h2-10H,1H3/b16-10+,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4501 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.95524	SlogP: 3.0136	Reactive groups: 0

Topological Properties
Globularity: 0.00283338	Sterimol/B1: 1.969	Sterimol/B2: 2.17875	Sterimol/B3: 2.51272
Sterimol/B4: 7.13495	Sterimol/L: 16.7165

Surface and Volume Properties
Accessible surface: 502.424	Positive charged surface: 335.75	Negative charged surface: 166.675	Volume: 253.125
Hydrophobic surface: 408.596	Hydrophilic surface: 93.828

Pharmacophoric Properties
Hydrogen bond donors: 0	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.