MMsINC Database Search


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MMsINC code: MMs00787232

Type: Ionized
Formula: C₁₆H₁₃N₂O₅-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14N2O5/c19-15(12-6-8-13(9-7-12)18(22)23)17-14(16(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5699 kcal/mol

Physical Properties
Molecular Weight: 313.289 g/mol	logS: -4.4069	SlogP: 0.68577	Reactive groups: 0

Topological Properties
Globularity: 0.143844	Sterimol/B1: 2.56589	Sterimol/B2: 3.42755	Sterimol/B3: 4.21465
Sterimol/B4: 8.886	Sterimol/L: 13.8653

Surface and Volume Properties
Accessible surface: 527.643	Positive charged surface: 232.77	Negative charged surface: 294.872	Volume: 277.75
Hydrophobic surface: 337.386	Hydrophilic surface: 190.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs00787231
CHEMBRIDGE-ZINC04803435