MMsINC Database Search


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MMsINC code: MMs03633202

Type: Neutral
Formula: C₁₄H₉N₅S

SMILES:

s1nnc(-c2ccccc2)c1-n1nnc2c1cccc2

InChI:

InChI=1/C14H9N5S/c1-2-6-10(7-3-1)13-14(20-18-16-13)19-12-9-5-4-8-11(12)15-17-19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1606 kcal/mol

Physical Properties
Molecular Weight: 279.327 g/mol	logS: -4.27524	SlogP: 2.939	Reactive groups: 0

Topological Properties
Globularity: 0.0346473	Sterimol/B1: 2.80785	Sterimol/B2: 2.81625	Sterimol/B3: 2.90876
Sterimol/B4: 7.30615	Sterimol/L: 13.8869

Surface and Volume Properties
Accessible surface: 463.798	Positive charged surface: 222.441	Negative charged surface: 241.358	Volume: 247.5
Hydrophobic surface: 377.684	Hydrophilic surface: 86.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.