MMsINC Database Search


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MMsINC code: MMs00258335

Type: Neutral
Formula: C₁₅H₁₄N₃O₄+

SMILES:

O=C(C[n+]1ccc(NC(=O)C)cc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H13N3O4/c1-11(19)16-13-5-7-17(8-6-13)10-15(20)12-3-2-4-14(9-12)18(21)22/h2-9H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5487 kcal/mol

Physical Properties
Molecular Weight: 300.294 g/mol	logS: -3.09529	SlogP: 1.99	Reactive groups: 0

Topological Properties
Globularity: 0.0451608	Sterimol/B1: 2.93688	Sterimol/B2: 4.40064	Sterimol/B3: 4.4161
Sterimol/B4: 4.56993	Sterimol/L: 18.1323

Surface and Volume Properties
Accessible surface: 535.151	Positive charged surface: 294.952	Negative charged surface: 240.199	Volume: 272
Hydrophobic surface: 344.892	Hydrophilic surface: 190.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.