MMsINC Database Search


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MMsINC code: MMs02322497

Type: Ionized
Formula: C₇H₁₆N₃O₃+

SMILES:

O=C(NCC[NH3+])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C7H15N3O3/c8-3-4-10-6(11)2-1-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1051 kcal/mol

Physical Properties
Molecular Weight: 190.223 g/mol	logS: 0.56297	SlogP: -4.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0490461	Sterimol/B1: 2.57941	Sterimol/B2: 3.19864	Sterimol/B3: 3.55206
Sterimol/B4: 4.08015	Sterimol/L: 13.8855

Surface and Volume Properties
Accessible surface: 413.192	Positive charged surface: 314.379	Negative charged surface: 98.8129	Volume: 183.875
Hydrophobic surface: 142.375	Hydrophilic surface: 270.817

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

MMs02322496
NCID-ZINC01690151