MMsINC Database Search


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MMsINC code: MMs02582153

Type: Neutral
Formula: C₁₄H₁₂N₂O₅

SMILES:

O(C)c1ccccc1Nc1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C14H12N2O5/c1-21-13-5-3-2-4-11(13)15-10-7-6-9(14(17)18)8-12(10)16(19)20/h2-8,15H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.596 kcal/mol

Physical Properties
Molecular Weight: 288.259 g/mol	logS: -3.81521	SlogP: 3.0452	Reactive groups: 0

Topological Properties
Globularity: 0.114103	Sterimol/B1: 2.47553	Sterimol/B2: 3.56935	Sterimol/B3: 4.31212
Sterimol/B4: 6.27648	Sterimol/L: 14.5986

Surface and Volume Properties
Accessible surface: 488.521	Positive charged surface: 277.887	Negative charged surface: 210.634	Volume: 250.5
Hydrophobic surface: 310.136	Hydrophilic surface: 178.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs02582154
OTAVA-ZINC03913768