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MMsINC code: MMs03208313

Type: Ionized
Formula: C₁₁H₁₇N₄O₅-

SMILES:

O=C1N(C(CCCNC(=[NH2+])N)C(=O)[O-])C(CC1)C(=O)[O-]

InChI:

InChI=1/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.6996 kcal/mol

Physical Properties
Molecular Weight: 285.28 g/mol	logS: -1.10192	SlogP: -5.7106	Reactive groups: 0

Topological Properties
Globularity: 0.120177	Sterimol/B1: 2.77244	Sterimol/B2: 3.2352	Sterimol/B3: 4.49063
Sterimol/B4: 7.08037	Sterimol/L: 13.4379

Surface and Volume Properties
Accessible surface: 468.447	Positive charged surface: 302.18	Negative charged surface: 166.266	Volume: 249
Hydrophobic surface: 185.375	Hydrophilic surface: 283.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 3
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03208312
PUBCHEM-ZINC05133393