MMsINC Database Search


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MMsINC code: MMs02800853

Type: Neutral
Formula: C₁₁H₁₀N₄S

SMILES:

S(C(N(C)C)=C(C#N)C#N)c1ncccc1

InChI:

InChI=1/C11H10N4S/c1-15(2)11(9(7-12)8-13)16-10-5-3-4-6-14-10/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0707 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -2.74895	SlogP: 1.99407	Reactive groups: 0

Topological Properties
Globularity: 0.113626	Sterimol/B1: 2.13906	Sterimol/B2: 2.45933	Sterimol/B3: 4.58131
Sterimol/B4: 6.72662	Sterimol/L: 12.5317

Surface and Volume Properties
Accessible surface: 422.419	Positive charged surface: 244.451	Negative charged surface: 177.968	Volume: 220.25
Hydrophobic surface: 254.565	Hydrophilic surface: 167.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.