MMsINC Database Search


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MMsINC code: MMs02136829

Type: Neutral
Formula: C₁₀H₇N₃S

SMILES:

s1c2ncccc2nc1-n1cccc1

InChI:

InChI=1/C10H7N3S/c1-2-7-13(6-1)10-12-8-4-3-5-11-9(8)14-10/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4392 kcal/mol

Physical Properties
Molecular Weight: 201.253 g/mol	logS: -2.33918	SlogP: 2.482	Reactive groups: 0

Topological Properties
Globularity: 2.35298e-07	Sterimol/B1: 2.18011	Sterimol/B2: 2.18989	Sterimol/B3: 2.85896
Sterimol/B4: 4.90314	Sterimol/L: 13.1094

Surface and Volume Properties
Accessible surface: 387.171	Positive charged surface: 198.05	Negative charged surface: 189.122	Volume: 183.375
Hydrophobic surface: 295.839	Hydrophilic surface: 91.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.