MMsINC Database Search


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MMsINC code: MMs01543714

Type: Neutral
Formula: C₁₈H₁₇N₃O₇

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NC)cc2

InChI:

InChI=1/C18H17N3O7/c1-19-14-4-3-12(21(24)25)9-13(14)18(23)28-10-17(22)20-11-2-5-15-16(8-11)27-7-6-26-15/h2-5,8-9,19H,6-7,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.848 kcal/mol

Physical Properties
Molecular Weight: 387.348 g/mol	logS: -4.59933	SlogP: 2.2032	Reactive groups: 0

Topological Properties
Globularity: 0.0166265	Sterimol/B1: 2.57299	Sterimol/B2: 2.89293	Sterimol/B3: 3.57602
Sterimol/B4: 8.62379	Sterimol/L: 19.325

Surface and Volume Properties
Accessible surface: 632.244	Positive charged surface: 406.618	Negative charged surface: 225.626	Volume: 332.375
Hydrophobic surface: 442.26	Hydrophilic surface: 189.984

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.