MMsINC Database Search


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MMsINC code: MMs02316291

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S(CC(O)=O)c1nc(nc2n(cnc12)CCCC)N

InChI:

InChI=1/C11H15N5O2S/c1-2-3-4-16-6-13-8-9(16)14-11(12)15-10(8)19-5-7(17)18/h6H,2-5H2,1H3,(H,17,18)(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.26281 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -4.06127	SlogP: 1.6517	Reactive groups: 0

Topological Properties
Globularity: 0.0464555	Sterimol/B1: 2.15945	Sterimol/B2: 4.47641	Sterimol/B3: 4.47775
Sterimol/B4: 5.19279	Sterimol/L: 17.4331

Surface and Volume Properties
Accessible surface: 520.935	Positive charged surface: 372.588	Negative charged surface: 148.347	Volume: 248.5
Hydrophobic surface: 243.632	Hydrophilic surface: 277.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02316292
NCID-ZINC01682635