MMsINC Database Search


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MMsINC code: MMs00605281

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1nccc(c1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13N3O4/c1-10-6-7-15-13(8-10)16-14(18)9-21-12-4-2-11(3-5-12)17(19)20/h2-8H,9H2,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8234 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.74896	SlogP: 2.31572	Reactive groups: 0

Topological Properties
Globularity: 0.00458555	Sterimol/B1: 2.52876	Sterimol/B2: 2.5604	Sterimol/B3: 2.5979
Sterimol/B4: 5.63029	Sterimol/L: 18.6963

Surface and Volume Properties
Accessible surface: 524.734	Positive charged surface: 294.299	Negative charged surface: 230.436	Volume: 258.25
Hydrophobic surface: 371.483	Hydrophilic surface: 153.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.