MMsINC Database Search


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MMsINC code: MMs00194519

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H12ClN3O4/c1-10-15(16(20-25-10)13-7-2-3-8-14(13)18)17(22)19-11-5-4-6-12(9-11)21(23)24/h2-9H,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.784 kcal/mol

Physical Properties
Molecular Weight: 357.753 g/mol	logS: -6.23431	SlogP: 4.46392	Reactive groups: 0

Topological Properties
Globularity: 0.140589	Sterimol/B1: 2.40668	Sterimol/B2: 3.67673	Sterimol/B3: 4.00163
Sterimol/B4: 9.68729	Sterimol/L: 14.4653

Surface and Volume Properties
Accessible surface: 569.979	Positive charged surface: 229.229	Negative charged surface: 340.75	Volume: 303.125
Hydrophobic surface: 438.308	Hydrophilic surface: 131.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.