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ASINEX-ZINC02948505

MMsINC code: MMs00281752

Type: Neutral
Formula: C₁₇H₁₅N₃O₇

SMILES:

o1cccc1C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(C(O)=O)C

InChI:

InChI=1/C17H15N3O7/c1-10(17(23)24)18-15(21)13(19-16(22)14-6-3-7-27-14)9-11-4-2-5-12(8-11)20(25)26/h2-10H,1H3,(H,18,21)(H,19,22)(H,23,24)/b13-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.005 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.321 g/mol	logS: -4.9077	SlogP: 1.548	Reactive groups: 0

Topological Properties
Globularity: 0.0595144	Sterimol/B1: 2.08661	Sterimol/B2: 3.57123	Sterimol/B3: 4.64721
Sterimol/B4: 8.89663	Sterimol/L: 16.8748

Surface and Volume Properties
Accessible surface: 595.956	Positive charged surface: 276.788	Negative charged surface: 319.168	Volume: 316.5
Hydrophobic surface: 344.484	Hydrophilic surface: 251.472

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00281753
ASINEX-ZINC02948505