MMsINC Database Search


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MMsINC code: MMs01535877

Type: Neutral
Formula: C₁₃H₁₀NO₃-

SMILES:

O=[N+]([O-])c1cc(Cc2ccccc2)c([O-])cc1

InChI:

InChI=1/C13H11NO3/c15-13-7-6-12(14(16)17)9-11(13)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.088 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -3.87654	SlogP: 3.32937	Reactive groups: 0

Topological Properties
Globularity: 0.160166	Sterimol/B1: 2.58658	Sterimol/B2: 4.64349	Sterimol/B3: 4.86188
Sterimol/B4: 5.44481	Sterimol/L: 11.9876

Surface and Volume Properties
Accessible surface: 430.655	Positive charged surface: 184.118	Negative charged surface: 246.537	Volume: 212.75
Hydrophobic surface: 321.6	Hydrophilic surface: 109.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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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Ions/Tautomers related molecules

MMs01535878
ENAMINE-ZINC04218834