MMsINC Database Search


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MMsINC code: MMs02657088

Type: Neutral
Formula: C₁₄H₉N₃O₄

SMILES:

OC(=O)c1ccccc1-c1[nH]c2cc([N+](=O)[O-])ccc2n1

InChI:

InChI=1/C14H9N3O4/c18-14(19)10-4-2-1-3-9(10)13-15-11-6-5-8(17(20)21)7-12(11)16-13/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)=71.4308 kcal/mol

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

Topological Properties
Globularity: 0.00921697	Sterimol/B1: 2.41518	Sterimol/B2: 2.47235	Sterimol/B3: 3.23759
Sterimol/B4: 6.68893	Sterimol/L: 15.4576

Surface and Volume Properties
Accessible surface: 469.024	Positive charged surface: 214.745	Negative charged surface: 254.279	Volume: 238.125
Hydrophobic surface: 282.166	Hydrophilic surface: 186.858

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

MMs02657089
PUBCHEM-ZINC00333263