MMsINC Database Search


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MMsINC code: MMs00448491

Type: Neutral
Formula: C₁₄H₉N₃O₄

SMILES:

OC(=O)c1cc2[nH]c(nc2cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H9N3O4/c18-14(19)9-4-5-11-12(7-9)16-13(15-11)8-2-1-3-10(6-8)17(20)21/h1-7H,(H,15,16)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3605 kcal/mol

Physical Properties
Molecular Weight: 283.243 g/mol	logS: -5.24987	SlogP: 2.8363	Reactive groups: 0

Topological Properties
Globularity: 1.2902e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0989	Sterimol/B3: 2.48616
Sterimol/B4: 6.47802	Sterimol/L: 16.783

Surface and Volume Properties
Accessible surface: 480.744	Positive charged surface: 221.675	Negative charged surface: 259.069	Volume: 241.25
Hydrophobic surface: 267.212	Hydrophilic surface: 213.532

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00448492
AURORAFEINCHEMIE-ZINC01471021