MMsINC Database Search


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MMsINC code: MMs03378629

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cc([N+](=O)[O-])c(N=Nc2cc(cc(C(C)(C)C)c2O)C)cc1

InChI:

InChI=1/C17H18ClN3O3/c1-10-7-12(17(2,3)4)16(22)14(8-10)20-19-13-6-5-11(18)9-15(13)21(23)24/h5-9,22H,1-4H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.385 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -6.6203	SlogP: 5.97512	Reactive groups: 0

Topological Properties
Globularity: 0.0361548	Sterimol/B1: 1.969	Sterimol/B2: 3.56002	Sterimol/B3: 3.68821
Sterimol/B4: 8.43281	Sterimol/L: 16.9197

Surface and Volume Properties
Accessible surface: 576.89	Positive charged surface: 280.651	Negative charged surface: 296.239	Volume: 314
Hydrophobic surface: 434.305	Hydrophilic surface: 142.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.