MMsINC Database Search


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MMsINC code: MMs03430808

Type: Neutral
Formula: C₁₂H₉ClN₄OS

SMILES:

Clc1nc(Sc2ccc(OC)cc2)c2nc[nH]c2n1

InChI:

InChI=1/C12H9ClN4OS/c1-18-7-2-4-8(5-3-7)19-11-9-10(15-6-14-9)16-12(13)17-11/h2-6H,1H3,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1634 kcal/mol

Physical Properties
Molecular Weight: 292.75 g/mol	logS: -6.01487	SlogP: 3.1661	Reactive groups: 1

Topological Properties
Globularity: 0.0719264	Sterimol/B1: 3.22158	Sterimol/B2: 4.39523	Sterimol/B3: 4.63209
Sterimol/B4: 4.80267	Sterimol/L: 15.522

Surface and Volume Properties
Accessible surface: 491.487	Positive charged surface: 294.742	Negative charged surface: 196.745	Volume: 244.875
Hydrophobic surface: 363.743	Hydrophilic surface: 127.744

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.