MMsINC Database Search


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MMsINC code: MMs02625556

Type: Neutral
Formula: C₁₂H₁₆N₄O₂S

SMILES:

S1C(CCO)=C(N(Cc2cnc(nc2N)C)C1=O)C

InChI:

InChI=1/C12H16N4O2S/c1-7-10(3-4-17)19-12(18)16(7)6-9-5-14-8(2)15-11(9)13/h5,17H,3-4,6H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4032 kcal/mol

Physical Properties
Molecular Weight: 280.352 g/mol	logS: -1.27694	SlogP: 1.91632	Reactive groups: 0

Topological Properties
Globularity: 0.116868	Sterimol/B1: 1.969	Sterimol/B2: 4.07246	Sterimol/B3: 4.7459
Sterimol/B4: 6.26517	Sterimol/L: 14.975

Surface and Volume Properties
Accessible surface: 491.322	Positive charged surface: 307.212	Negative charged surface: 184.11	Volume: 256
Hydrophobic surface: 249.084	Hydrophilic surface: 242.238

Pharmacophoric Properties
Hydrogen bond donors: 2	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.