MMsINC Database Search


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MMsINC code: MMs01700719

Type: Neutral
Formula: C₁₉H₂₁N₃O₇

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)ccc1

InChI:

InChI=1/C19H21N3O7/c1-27-9-8-20-17-7-6-14(22(25)26)11-16(17)19(24)29-12-18(23)21-13-4-3-5-15(10-13)28-2/h3-7,10-11,20H,8-9,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.06 kcal/mol

Physical Properties
Molecular Weight: 403.391 g/mol	logS: -4.54275	SlogP: 2.4572	Reactive groups: 0

Topological Properties
Globularity: 0.019123	Sterimol/B1: 1.969	Sterimol/B2: 2.64502	Sterimol/B3: 3.50893
Sterimol/B4: 11.9595	Sterimol/L: 19.9078

Surface and Volume Properties
Accessible surface: 705.315	Positive charged surface: 469.712	Negative charged surface: 235.603	Volume: 363.25
Hydrophobic surface: 521.819	Hydrophilic surface: 183.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.