MMsINC Database Search


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MMsINC code: MMs03687175

Type: Neutral
Formula: C₁₁H₁₂N₄S

SMILES:

S(\C(=N/CC=C)\NC#N)Cc1ncccc1

InChI:

InChI=1/C11H12N4S/c1-2-6-14-11(15-9-12)16-8-10-5-3-4-7-13-10/h2-5,7H,1,6,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.897 kcal/mol

Physical Properties
Molecular Weight: 232.311 g/mol	logS: -2.49796	SlogP: 2.19388	Reactive groups: 0

Topological Properties
Globularity: 0.084878	Sterimol/B1: 2.097	Sterimol/B2: 3.58775	Sterimol/B3: 3.61984
Sterimol/B4: 6.63782	Sterimol/L: 14.4792

Surface and Volume Properties
Accessible surface: 460.717	Positive charged surface: 276.413	Negative charged surface: 184.304	Volume: 221.5
Hydrophobic surface: 255.692	Hydrophilic surface: 205.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.