MMsINC Database Search


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MMsINC code: MMs03289269

Type: Ionized
Formula: C₈H₁₈N₅O₃+

SMILES:

O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C[NH3+]

InChI:

InChI=1/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-45.7401 kcal/mol

Physical Properties
Molecular Weight: 232.264 g/mol	logS: -0.38606	SlogP: -6.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0627229	Sterimol/B1: 2.94217	Sterimol/B2: 3.36769	Sterimol/B3: 4.33477
Sterimol/B4: 5.31634	Sterimol/L: 13.5938

Surface and Volume Properties
Accessible surface: 472.51	Positive charged surface: 366.04	Negative charged surface: 106.469	Volume: 219.125
Hydrophobic surface: 128.339	Hydrophilic surface: 344.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 4
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

search links for this molecule:

Parent related molecule:

MMs03289268
PUBCHEM-ZINC05502059