MMsINC Database Search


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MMsINC code: MMs03204364

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S1CCNC1Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C11H15N5O2S/c1-14-9-8(10(17)15(2)11(14)18)16(6-13-9)5-7-12-3-4-19-7/h6-7,12H,3-5H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.08698 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -1.47672	SlogP: 0.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0862894	Sterimol/B1: 2.6811	Sterimol/B2: 3.82888	Sterimol/B3: 4.22905
Sterimol/B4: 6.14826	Sterimol/L: 13.5177

Surface and Volume Properties
Accessible surface: 468.567	Positive charged surface: 393.071	Negative charged surface: 75.4961	Volume: 247.5
Hydrophobic surface: 341.971	Hydrophilic surface: 126.596

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