MMsINC Database Search


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MMsINC code: MMs00128341

Type: Neutral
Formula: C₁₁H₇N₃S

SMILES:

S1c2c(N(C)C1=C(C#N)C#N)cccc2

InChI:

InChI=1/C11H7N3S/c1-14-9-4-2-3-5-10(9)15-11(14)8(6-12)7-13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4888 kcal/mol

Physical Properties
Molecular Weight: 213.264 g/mol	logS: -3.27848	SlogP: 2.48727	Reactive groups: 0

Topological Properties
Globularity: 0.0109039	Sterimol/B1: 2.20218	Sterimol/B2: 2.33197	Sterimol/B3: 2.41048
Sterimol/B4: 6.59072	Sterimol/L: 12.0433

Surface and Volume Properties
Accessible surface: 395.11	Positive charged surface: 197.979	Negative charged surface: 197.131	Volume: 197
Hydrophobic surface: 217.029	Hydrophilic surface: 178.081

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.