MMsINC Database Search


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MMsINC code: MMs02102355

Type: Neutral
Formula: C₁₃H₉N₃S

SMILES:

s1cccc1-c1nc(ncc1)-c1ncccc1

InChI:

InChI=1/C13H9N3S/c1-2-7-14-11(4-1)13-15-8-6-10(16-13)12-5-3-9-17-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9352 kcal/mol

Physical Properties
Molecular Weight: 239.302 g/mol	logS: -3.70179	SlogP: 3.2671	Reactive groups: 0

Topological Properties
Globularity: 2.87432e-07	Sterimol/B1: 2.17817	Sterimol/B2: 2.19183	Sterimol/B3: 4.56445
Sterimol/B4: 5.40148	Sterimol/L: 14.6021

Surface and Volume Properties
Accessible surface: 449.224	Positive charged surface: 252.119	Negative charged surface: 197.105	Volume: 225.375
Hydrophobic surface: 407.453	Hydrophilic surface: 41.771

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.