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MMsINC code: MMs02863943

Type: Ionized
Formula: C₁₄H₁₆N₃O₆-

SMILES:

O=C(NCc1ccc([N+](=O)[O-])cc1)CCCC(=O)NCC(=O)[O-]

InChI:

InChI=1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2936 kcal/mol

Physical Properties
Molecular Weight: 322.297 g/mol	logS: -2.71571	SlogP: -0.4862	Reactive groups: 0

Topological Properties
Globularity: 0.0352461	Sterimol/B1: 2.44808	Sterimol/B2: 3.96513	Sterimol/B3: 4.7559
Sterimol/B4: 4.86316	Sterimol/L: 20.6943

Surface and Volume Properties
Accessible surface: 591.502	Positive charged surface: 320.067	Negative charged surface: 271.434	Volume: 284.625
Hydrophobic surface: 314.142	Hydrophilic surface: 277.36

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

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:

MMs02863942
PUBCHEM-ZINC02043202