MMsINC Database Search


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MMsINC code: MMs00487274

Type: Ionized
Formula: C₉H₁₃N₂O₄+

SMILES:

OC(C([NH3+])CO)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/p+1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7784 kcal/mol

Physical Properties
Molecular Weight: 213.213 g/mol	logS: -1.41056	SlogP: -0.6735	Reactive groups: 0

Topological Properties
Globularity: 0.13033	Sterimol/B1: 2.46199	Sterimol/B2: 2.46483	Sterimol/B3: 3.96561
Sterimol/B4: 4.45869	Sterimol/L: 13.3915

Surface and Volume Properties
Accessible surface: 408.719	Positive charged surface: 249.778	Negative charged surface: 158.941	Volume: 191.75
Hydrophobic surface: 190.614	Hydrophilic surface: 218.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs00487273
CHEMBLOCK-ZINC00035764