MMsINC Database Search


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MMsINC code: MMs00815925

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(\N=C/c1cc([N+](=O)[O-])ccc1)C(=O)C1CC1c1ccccc1

InChI:

InChI=1/C17H14N2O4/c20-17(16-10-15(16)13-6-2-1-3-7-13)23-18-11-12-5-4-8-14(9-12)19(21)22/h1-9,11,15-16H,10H2/b18-11-/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.892 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.51557	SlogP: 3.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0537589	Sterimol/B1: 2.65991	Sterimol/B2: 2.99107	Sterimol/B3: 5.05285
Sterimol/B4: 6.13332	Sterimol/L: 17.2967

Surface and Volume Properties
Accessible surface: 560.233	Positive charged surface: 271.871	Negative charged surface: 288.362	Volume: 283.75
Hydrophobic surface: 384.726	Hydrophilic surface: 175.507

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

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.