MMsINC Database Search


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MMsINC code: MMs03327486

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

Oc1c(cc(N=NC(=O)c2cc([N+](=O)[O-])ccc2)cc1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C21H25N3O4/c1-20(2,3)16-11-14(12-17(18(16)25)21(4,5)6)22-23-19(26)13-8-7-9-15(10-13)24(27)28/h7-12,25H,1-6H3/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.945 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -7.44957	SlogP: 5.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0431996	Sterimol/B1: 2.05088	Sterimol/B2: 3.61491	Sterimol/B3: 3.64191
Sterimol/B4: 9.0363	Sterimol/L: 18.1978

Surface and Volume Properties
Accessible surface: 652.352	Positive charged surface: 342.771	Negative charged surface: 309.581	Volume: 368.375
Hydrophobic surface: 411.228	Hydrophilic surface: 241.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.