MMsINC Database Search


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MMsINC code: MMs02929990

Type: Neutral
Formula: C₁₄H₁₈N₄S

SMILES:

S=C(Nc1cn(nc1C)C)Nc1ccc(cc1)CC

InChI:

InChI=1/C14H18N4S/c1-4-11-5-7-12(8-6-11)15-14(19)16-13-9-18(3)17-10(13)2/h5-9H,4H2,1-3H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.023 kcal/mol

Physical Properties
Molecular Weight: 274.392 g/mol	logS: -4.10127	SlogP: 3.45899	Reactive groups: 0

Topological Properties
Globularity: 0.0272578	Sterimol/B1: 2.33018	Sterimol/B2: 3.53782	Sterimol/B3: 4.27161
Sterimol/B4: 4.89899	Sterimol/L: 16.5587

Surface and Volume Properties
Accessible surface: 537.673	Positive charged surface: 359.238	Negative charged surface: 178.436	Volume: 271.375
Hydrophobic surface: 404.418	Hydrophilic surface: 133.255

Pharmacophoric Properties
Hydrogen bond donors: 2	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.