MMsINC Database Search


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MMsINC code: MMs00133178

Type: Neutral
Formula: C₁₆H₁₅N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nncn1-c1ncccc1

InChI:

InChI=1/C16H15N5OS/c1-12-5-4-6-13(9-12)19-15(22)10-23-16-20-18-11-21(16)14-7-2-3-8-17-14/h2-9,11H,10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0981 kcal/mol

Physical Properties
Molecular Weight: 325.396 g/mol	logS: -4.84786	SlogP: 2.70152	Reactive groups: 0

Topological Properties
Globularity: 0.0160379	Sterimol/B1: 2.31443	Sterimol/B2: 3.84894	Sterimol/B3: 4.79105
Sterimol/B4: 5.18987	Sterimol/L: 18.588

Surface and Volume Properties
Accessible surface: 575.81	Positive charged surface: 352.919	Negative charged surface: 222.892	Volume: 300.25
Hydrophobic surface: 447.058	Hydrophilic surface: 128.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.