MMsINC Database Search


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MMsINC code: MMs02374278

Type: Neutral
Formula: C₁₀H₇N₃S

SMILES:

s1nc2c(n1)cccc2-c1[nH]ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1797 kcal/mol

Physical Properties
Molecular Weight: 201.253 g/mol	logS: -2.73303	SlogP: 2.6864	Reactive groups: 0

Topological Properties
Globularity: 0.0372977	Sterimol/B1: 2.28291	Sterimol/B2: 2.45992	Sterimol/B3: 3.0213
Sterimol/B4: 6.81216	Sterimol/L: 11.4131

Surface and Volume Properties
Accessible surface: 376.373	Positive charged surface: 221.26	Negative charged surface: 155.113	Volume: 180.375
Hydrophobic surface: 216.745	Hydrophilic surface: 159.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.