MMsINC Database Search


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MMsINC code: MMs02554125

Type: Neutral
Formula: C₁₆H₁₈N₄S

SMILES:

S=C(Nc1ccc(cc1)C)N\N=C(/C)\c1ccc(N)cc1

InChI:

InChI=1/C16H18N4S/c1-11-3-9-15(10-4-11)18-16(21)20-19-12(2)13-5-7-14(17)8-6-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.262 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -4.97136	SlogP: 3.28782	Reactive groups: 0

Topological Properties
Globularity: 0.0183911	Sterimol/B1: 2.74674	Sterimol/B2: 3.14188	Sterimol/B3: 3.78946
Sterimol/B4: 6.27674	Sterimol/L: 17.6689

Surface and Volume Properties
Accessible surface: 564.901	Positive charged surface: 320.091	Negative charged surface: 244.811	Volume: 293.5
Hydrophobic surface: 405.641	Hydrophilic surface: 159.26

Pharmacophoric Properties
Hydrogen bond donors: 3	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.