MMsINC Database Search


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MMsINC code: MMs01734205

Type: Neutral
Formula: C₁₆H₁₀N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cccc2)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H10N2O4/c19-16(20)13-9-15(17-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)18(21)22/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7703 kcal/mol

Physical Properties
Molecular Weight: 294.266 g/mol	logS: -5.12823	SlogP: 3.5082	Reactive groups: 0

Topological Properties
Globularity: 0.00058071	Sterimol/B1: 2.16002	Sterimol/B2: 2.17436	Sterimol/B3: 3.58279
Sterimol/B4: 7.29895	Sterimol/L: 14.6855

Surface and Volume Properties
Accessible surface: 493.487	Positive charged surface: 215.399	Negative charged surface: 267.253	Volume: 257
Hydrophobic surface: 304.6	Hydrophilic surface: 188.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01734206
IBS-ZINC00271452