MMsINC Database Search


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MMsINC code: MMs03107837

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

s1cccc1CNc1nc(ncc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H18N4S/c1-21(2)14-7-5-13(6-8-14)17-18-10-9-16(20-17)19-12-15-4-3-11-22-15/h3-11H,12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3956 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -4.5831	SlogP: 4.1496	Reactive groups: 0

Topological Properties
Globularity: 0.0177834	Sterimol/B1: 3.3051	Sterimol/B2: 3.91073	Sterimol/B3: 4.39454
Sterimol/B4: 5.8109	Sterimol/L: 18.1897

Surface and Volume Properties
Accessible surface: 586.326	Positive charged surface: 385.196	Negative charged surface: 195.819	Volume: 306.625
Hydrophobic surface: 530.933	Hydrophilic surface: 55.393

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.