MMsINC Database Search


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MMsINC code: MMs01416021

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₆

SMILES:

Clc1cc(N)c(cc1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C17H16ClN3O6/c1-9(27-17(23)12-5-3-10(18)7-13(12)19)16(22)20-14-8-11(21(24)25)4-6-15(14)26-2/h3-9H,19H2,1-2H3,(H,20,22)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.947 kcal/mol

Physical Properties
Molecular Weight: 393.783 g/mol	logS: -5.38603	SlogP: 3.023	Reactive groups: 0

Topological Properties
Globularity: 0.0566628	Sterimol/B1: 2.08846	Sterimol/B2: 3.94884	Sterimol/B3: 5.88768
Sterimol/B4: 7.19587	Sterimol/L: 17.5547

Surface and Volume Properties
Accessible surface: 626.447	Positive charged surface: 328.524	Negative charged surface: 297.923	Volume: 331.875
Hydrophobic surface: 414.256	Hydrophilic surface: 212.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.