MMsINC Database Search


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MMsINC code: MMs00236528

Type: Tautomer
Formula: C₁₈H₁₄N₄S

SMILES:

S(Cc1cccnc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14N4S/c1-2-8-16-15(7-1)21-17(22-16)14-6-4-10-20-18(14)23-12-13-5-3-9-19-11-13/h1-11H,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3271 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.07452	SlogP: 4.5786	Reactive groups: 0

Topological Properties
Globularity: 0.0431478	Sterimol/B1: 3.27308	Sterimol/B2: 3.48691	Sterimol/B3: 3.74997
Sterimol/B4: 9.55739	Sterimol/L: 14.8032

Surface and Volume Properties
Accessible surface: 568.161	Positive charged surface: 372.761	Negative charged surface: 195.401	Volume: 302.75
Hydrophobic surface: 495.351	Hydrophilic surface: 72.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00236527
ASINEX-ZINC01329090