MMsINC Database Search


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MMsINC code: MMs01535211

Type: Ionized
Formula: C₁₀H₁₆N₃OS+

SMILES:

s1cc(nc1CC(=O)N1CC[NH2+]CC1)C

InChI:

InChI=1/C10H15N3OS/c1-8-7-15-9(12-8)6-10(14)13-4-2-11-3-5-13/h7,11H,2-6H2,1H3/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0042 kcal/mol

Physical Properties
Molecular Weight: 226.324 g/mol	logS: -0.39272	SlogP: -0.60041	Reactive groups: 0

Topological Properties
Globularity: 0.0755965	Sterimol/B1: 2.29982	Sterimol/B2: 3.49375	Sterimol/B3: 3.88863
Sterimol/B4: 5.20505	Sterimol/L: 14.3521

Surface and Volume Properties
Accessible surface: 453.072	Positive charged surface: 331.651	Negative charged surface: 121.421	Volume: 219
Hydrophobic surface: 351.19	Hydrophilic surface: 101.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01535210
ENAMINE-ZINC04218291