MMsINC Database Search


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MMsINC code: MMs00118377

Type: Neutral
Formula: C₁₄H₁₆N₄S

SMILES:

S=C(Nc1ccc(N(C)C)cc1)Nc1ncccc1

InChI:

InChI=1/C14H16N4S/c1-18(2)12-8-6-11(7-9-12)16-14(19)17-13-5-3-4-10-15-13/h3-10H,1-2H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.951 kcal/mol

Physical Properties
Molecular Weight: 272.376 g/mol	logS: -3.44922	SlogP: 2.9565	Reactive groups: 0

Topological Properties
Globularity: 0.0257115	Sterimol/B1: 2.45786	Sterimol/B2: 2.45963	Sterimol/B3: 3.35464
Sterimol/B4: 6.023	Sterimol/L: 16.7016

Surface and Volume Properties
Accessible surface: 502.734	Positive charged surface: 356.011	Negative charged surface: 146.723	Volume: 265.25
Hydrophobic surface: 408.325	Hydrophilic surface: 94.409

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.