MMsINC Database Search


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MMsINC code: MMs02928141

Type: Neutral
Formula: C₁₄H₁₈N₄S

SMILES:

S=C(NC(C)c1ccccc1)NCc1nn(cc1)C

InChI:

InChI=1/C14H18N4S/c1-11(12-6-4-3-5-7-12)16-14(19)15-10-13-8-9-18(2)17-13/h3-9,11H,10H2,1-2H3,(H2,15,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1545 kcal/mol

Physical Properties
Molecular Weight: 274.392 g/mol	logS: -3.16695	SlogP: 2.8665	Reactive groups: 1

Topological Properties
Globularity: 0.0603146	Sterimol/B1: 2.47988	Sterimol/B2: 2.79793	Sterimol/B3: 4.51136
Sterimol/B4: 6.51944	Sterimol/L: 16.1834

Surface and Volume Properties
Accessible surface: 546.81	Positive charged surface: 336.915	Negative charged surface: 209.895	Volume: 274.875
Hydrophobic surface: 401.239	Hydrophilic surface: 145.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.