MMsINC Database Search


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MMsINC code: MMs01086432

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₆

SMILES:

Clc1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H10ClN3O6/c1-7-4-9(17(21)22)2-3-11(7)16-14(20)10-5-8(15)6-12(13(10)19)18(23)24/h2-6,19H,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.152 kcal/mol

Physical Properties
Molecular Weight: 351.702 g/mol	logS: -5.46814	SlogP: 3.42272	Reactive groups: 0

Topological Properties
Globularity: 0.0189212	Sterimol/B1: 2.18576	Sterimol/B2: 3.03627	Sterimol/B3: 3.426
Sterimol/B4: 6.8439	Sterimol/L: 16.8948

Surface and Volume Properties
Accessible surface: 532.135	Positive charged surface: 195.683	Negative charged surface: 336.452	Volume: 274.875
Hydrophobic surface: 320.229	Hydrophilic surface: 211.906

Pharmacophoric Properties
Hydrogen bond donors: 2	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.