MMsINC Database Search


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MMsINC code: MMs00103604

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1c2c(CCC2)c(C#N)c1\N=C\c1cccnc1

InChI:

InChI=1/C14H11N3S/c15-7-12-11-4-1-5-13(11)18-14(12)17-9-10-3-2-6-16-8-10/h2-3,6,8-9H,1,4-5H2/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9035 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -2.94101	SlogP: 3.25402	Reactive groups: 0

Topological Properties
Globularity: 0.0115236	Sterimol/B1: 2.64055	Sterimol/B2: 2.8606	Sterimol/B3: 2.96066
Sterimol/B4: 6.30911	Sterimol/L: 15.8513

Surface and Volume Properties
Accessible surface: 479.795	Positive charged surface: 318.626	Negative charged surface: 161.169	Volume: 240.875
Hydrophobic surface: 378.527	Hydrophilic surface: 101.268

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.