MMsINC Database Search


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MMsINC code: MMs00502934

Type: Ionized
Formula: C₁₆H₁₁N₂O₆-

SMILES:

O=C(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H12N2O6/c1-9(19)10-2-4-11(5-3-10)17-15(20)14-8-12(18(23)24)6-7-13(14)16(21)22/h2-8H,1H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7732 kcal/mol

Physical Properties
Molecular Weight: 327.272 g/mol	logS: -4.68722	SlogP: 1.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0111381	Sterimol/B1: 2.73327	Sterimol/B2: 2.85705	Sterimol/B3: 4.02201
Sterimol/B4: 6.16323	Sterimol/L: 17.5845

Surface and Volume Properties
Accessible surface: 523.777	Positive charged surface: 220.032	Negative charged surface: 303.745	Volume: 278.625
Hydrophobic surface: 304.285	Hydrophilic surface: 219.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00502933
CHEMBLOCK-ZINC00223068