MMsINC Database Search


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MMsINC code: MMs02226633

Type: Neutral
Formula: C₁₁H₁₀N₄S

SMILES:

S=C(Nc1ccccc1)Nc1ncccn1

InChI:

InChI=1/C11H10N4S/c16-11(14-9-5-2-1-3-6-9)15-10-12-7-4-8-13-10/h1-8H,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6673 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -3.97329	SlogP: 2.2855	Reactive groups: 0

Topological Properties
Globularity: 0.0254379	Sterimol/B1: 2.70723	Sterimol/B2: 2.86004	Sterimol/B3: 3.07653
Sterimol/B4: 4.44248	Sterimol/L: 14.2969

Surface and Volume Properties
Accessible surface: 434.34	Positive charged surface: 278.652	Negative charged surface: 155.688	Volume: 211.5
Hydrophobic surface: 316.268	Hydrophilic surface: 118.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.