MMsINC Database Search


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MMsINC code: MMs00339265

Type: Neutral
Formula: C₁₉H₁₃N₃O₄

SMILES:

O(\N=C(\c1ccccc1)/c1ccncc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H13N3O4/c23-19(16-6-8-17(9-7-16)22(24)25)26-21-18(14-4-2-1-3-5-14)15-10-12-20-13-11-15/h1-13H/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.031 kcal/mol

Physical Properties
Molecular Weight: 347.33 g/mol	logS: -5.28101	SlogP: 3.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0143981	Sterimol/B1: 2.55546	Sterimol/B2: 2.74052	Sterimol/B3: 2.80454
Sterimol/B4: 9.16476	Sterimol/L: 17.3867

Surface and Volume Properties
Accessible surface: 568.678	Positive charged surface: 291.367	Negative charged surface: 277.31	Volume: 313
Hydrophobic surface: 420.743	Hydrophilic surface: 147.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.