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MMsINC code: MMs02813277

Type: Ionized
Formula: C₉H₁₂N₃O₅-

SMILES:

O=C(NC(CC#N)C(=O)[O-])CCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5693 kcal/mol

Physical Properties
Molecular Weight: 242.211 g/mol	logS: -0.28564	SlogP: -4.72462	Reactive groups: 0

Topological Properties
Globularity: 0.0941738	Sterimol/B1: 3.23288	Sterimol/B2: 3.90495	Sterimol/B3: 4.51479
Sterimol/B4: 4.94758	Sterimol/L: 14.0524

Surface and Volume Properties
Accessible surface: 449.025	Positive charged surface: 250.475	Negative charged surface: 198.55	Volume: 207.125
Hydrophobic surface: 119.057	Hydrophilic surface: 329.968

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

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Parent related molecule:

MMs02813276
PUBCHEM-ZINC01530267