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MMsINC code: MMs03924856

Type: Ionized
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=C(NCC(=O)NCC(=O)N)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C13H18N4O3/c14-10(6-9-4-2-1-3-5-9)13(20)17-8-12(19)16-7-11(15)18/h1-5,10H,6-8,14H2,(H2,15,18)(H,16,19)(H,17,20)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1804 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -1.71058	SlogP: -2.44273	Reactive groups: 0

Topological Properties
Globularity: 0.0354071	Sterimol/B1: 2.74469	Sterimol/B2: 3.06748	Sterimol/B3: 3.38864
Sterimol/B4: 6.01859	Sterimol/L: 18.6332

Surface and Volume Properties
Accessible surface: 549.306	Positive charged surface: 371.439	Negative charged surface: 177.867	Volume: 268.5
Hydrophobic surface: 284.838	Hydrophilic surface: 264.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03924855
SIAL-ZINC04762787