MMsINC Database Search


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MMsINC code: MMs02199393

Type: Neutral
Formula: C₁₆H₁₄N₄O₅

SMILES:

o1cccc1\C=C\C(=O)NCC(=O)N\N=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H14N4O5/c21-15(8-7-13-5-3-9-25-13)17-11-16(22)19-18-10-12-4-1-2-6-14(12)20(23)24/h1-10H,11H2,(H,17,21)(H,19,22)/b8-7+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9007 kcal/mol

Physical Properties
Molecular Weight: 342.311 g/mol	logS: -4.75834	SlogP: 1.4675	Reactive groups: 0

Topological Properties
Globularity: 0.00148391	Sterimol/B1: 2.36323	Sterimol/B2: 2.38511	Sterimol/B3: 2.5596
Sterimol/B4: 6.75264	Sterimol/L: 21.479

Surface and Volume Properties
Accessible surface: 624.708	Positive charged surface: 310.443	Negative charged surface: 314.265	Volume: 302.375
Hydrophobic surface: 403.185	Hydrophilic surface: 221.523

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: no related molecules available.