MMsINC Database Search


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MMsINC code: MMs01650855

Type: Neutral
Formula: C₁₉H₂₁N₃O₇

SMILES:

O(C)c1cc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)C)c2C)c(cc1[N+](=O)[O
-])C

InChI:

InChI=1/C19H21N3O7/c1-9-6-14(22(26)27)15(28-5)7-13(9)21-16(24)8-29-19(25)18-10(2)17(12(4)23)11(3)20-18/h6-7,20H,8H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.688 kcal/mol

Physical Properties
Molecular Weight: 403.391 g/mol	logS: -4.14639	SlogP: 2.85486	Reactive groups: 0

Topological Properties
Globularity: 0.022109	Sterimol/B1: 2.00601	Sterimol/B2: 2.69602	Sterimol/B3: 3.67651
Sterimol/B4: 8.6956	Sterimol/L: 20.4014

Surface and Volume Properties
Accessible surface: 683.997	Positive charged surface: 410.236	Negative charged surface: 273.761	Volume: 360.375
Hydrophobic surface: 474.764	Hydrophilic surface: 209.233

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

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Ions/Tautomers related molecules: no related molecules available.