MMsINC Database Search


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MMsINC code: MMs00535010

Type: Neutral
Formula: C₁₉H₁₃N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)-c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C19H13N3O5/c23-19-10-9-18(22(26)27)11-15(19)12-20-16-5-1-13(2-6-16)14-3-7-17(8-4-14)21(24)25/h1-12,23H/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.734 kcal/mol

Physical Properties
Molecular Weight: 363.329 g/mol	logS: -6.95451	SlogP: 4.6262	Reactive groups: 0

Topological Properties
Globularity: 0.0140745	Sterimol/B1: 2.69238	Sterimol/B2: 2.75035	Sterimol/B3: 3.07925
Sterimol/B4: 6.1756	Sterimol/L: 20.7107

Surface and Volume Properties
Accessible surface: 599.367	Positive charged surface: 243.238	Negative charged surface: 345.058	Volume: 315.375
Hydrophobic surface: 384.064	Hydrophilic surface: 215.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.