MMsINC Database Search


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MMsINC code: MMs02145446

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S(C)c1ccccc1NC=C(C#N)C#N

InChI:

InChI=1/C11H9N3S/c1-15-11-5-3-2-4-10(11)14-8-9(6-12)7-13/h2-5,8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5871 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -3.23964	SlogP: 2.75147	Reactive groups: 0

Topological Properties
Globularity: 0.0081767	Sterimol/B1: 2.37354	Sterimol/B2: 2.37644	Sterimol/B3: 2.96352
Sterimol/B4: 7.31093	Sterimol/L: 12.9843

Surface and Volume Properties
Accessible surface: 434.179	Positive charged surface: 199.803	Negative charged surface: 234.375	Volume: 209.25
Hydrophobic surface: 244.596	Hydrophilic surface: 189.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.