MMsINC Database Search


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MMsINC code: MMs02751971

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₃O₄

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H11Cl2N3O4/c1-9-14(16(21-26-9)15-12(18)6-3-7-13(15)19)17(23)20-10-4-2-5-11(8-10)22(24)25/h2-8H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.31 kcal/mol

Physical Properties
Molecular Weight: 392.198 g/mol	logS: -6.9686	SlogP: 5.11732	Reactive groups: 0

Topological Properties
Globularity: 0.155572	Sterimol/B1: 2.40717	Sterimol/B2: 3.85052	Sterimol/B3: 4.92029
Sterimol/B4: 9.70598	Sterimol/L: 14.1575

Surface and Volume Properties
Accessible surface: 576.02	Positive charged surface: 212.156	Negative charged surface: 363.864	Volume: 318.125
Hydrophobic surface: 452.831	Hydrophilic surface: 123.189

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.