MMsINC Database Search


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MMsINC code: MMs00371929

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

O=C1C=CC([N+](=O)[O-])=CC=C1Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H10N2O5/c17-13-8-6-11(16(20)21)5-7-12(13)15-10-3-1-9(2-4-10)14(18)19/h1-8H,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.802 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -4.0402	SlogP: 1.9801	Reactive groups: 1

Topological Properties
Globularity: 0.0775255	Sterimol/B1: 3.12213	Sterimol/B2: 3.61042	Sterimol/B3: 3.82667
Sterimol/B4: 5.03604	Sterimol/L: 15.4991

Surface and Volume Properties
Accessible surface: 474.886	Positive charged surface: 218.557	Negative charged surface: 256.329	Volume: 245.375
Hydrophobic surface: 246.06	Hydrophilic surface: 228.826

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

MMs00371930
ASINEX-ZINC04808944