MMsINC Database Search


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MMsINC code: MMs02202517

Type: Neutral
Formula: C₁₃H₁₄N₄S

SMILES:

S=C(Nc1ccccc1)N(CCC#N)CCC#N

InChI:

InChI=1/C13H14N4S/c14-8-4-10-17(11-5-9-15)13(18)16-12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5156 kcal/mol

Physical Properties
Molecular Weight: 258.349 g/mol	logS: -3.29436	SlogP: 2.51277	Reactive groups: 0

Topological Properties
Globularity: 0.11703	Sterimol/B1: 3.35829	Sterimol/B2: 3.63607	Sterimol/B3: 4.95567
Sterimol/B4: 7.07674	Sterimol/L: 14.0754

Surface and Volume Properties
Accessible surface: 495.491	Positive charged surface: 278.991	Negative charged surface: 216.5	Volume: 253.5
Hydrophobic surface: 288.118	Hydrophilic surface: 207.373

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.