MMsINC Database Search


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MMsINC code: MMs01993357

Type: Neutral
Formula: C₁₀H₁₀N₄S

SMILES:

S=C1N=C(Nc2ccc(cc2)C)C=NN1

InChI:

InChI=1/C10H10N4S/c1-7-2-4-8(5-3-7)12-9-6-11-14-10(15)13-9/h2-6H,1H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4973 kcal/mol

Physical Properties
Molecular Weight: 218.284 g/mol	logS: -3.82566	SlogP: 1.67932	Reactive groups: 0

Topological Properties
Globularity: 0.0311877	Sterimol/B1: 2.75228	Sterimol/B2: 3.17618	Sterimol/B3: 4.60791
Sterimol/B4: 4.91702	Sterimol/L: 12.596

Surface and Volume Properties
Accessible surface: 426.659	Positive charged surface: 231.247	Negative charged surface: 195.412	Volume: 200.125
Hydrophobic surface: 233.792	Hydrophilic surface: 192.867

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.