MMsINC Database Search


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MMsINC code: MMs02031770

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

S(C(C#N)c1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C14H13N3S/c1-10-8-11(2)17-14(16-10)18-13(9-15)12-6-4-3-5-7-12/h3-8,13H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1517 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.68293	SlogP: 3.54592	Reactive groups: 0

Topological Properties
Globularity: 0.0641775	Sterimol/B1: 2.04193	Sterimol/B2: 3.59887	Sterimol/B3: 4.1442
Sterimol/B4: 7.13944	Sterimol/L: 15.0439

Surface and Volume Properties
Accessible surface: 491.452	Positive charged surface: 264.616	Negative charged surface: 226.836	Volume: 251.5
Hydrophobic surface: 387.645	Hydrophilic surface: 103.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.