MMsINC Database Search


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MMsINC code: MMs02213459

Type: Neutral
Formula: C₁₂H₁₄N₄OS

SMILES:

S1C=2N(Cc3c(nc(nc3)C)N=2)C(C)=C1CCO

InChI:

InChI=1/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5187 kcal/mol

Physical Properties
Molecular Weight: 262.337 g/mol	logS: -1.82919	SlogP: 2.21522	Reactive groups: 0

Topological Properties
Globularity: 0.0330176	Sterimol/B1: 2.71463	Sterimol/B2: 3.08944	Sterimol/B3: 3.24812
Sterimol/B4: 4.97916	Sterimol/L: 15.9516

Surface and Volume Properties
Accessible surface: 472.221	Positive charged surface: 306.166	Negative charged surface: 166.055	Volume: 238.875
Hydrophobic surface: 298.604	Hydrophilic surface: 173.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.