MMsINC Database Search


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MMsINC code: MMs01329614

Type: Neutral
Formula: C₁₈H₁₅N₃O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C(OC(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C18H15N3O6/c1-11(27-18(23)13-5-3-12(10-19)4-6-13)17(22)20-15-9-14(21(24)25)7-8-16(15)26-2/h3-9,11H,1-2H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.092 kcal/mol

Physical Properties
Molecular Weight: 369.333 g/mol	logS: -5.28179	SlogP: 2.65908	Reactive groups: 0

Topological Properties
Globularity: 0.0287815	Sterimol/B1: 2.29378	Sterimol/B2: 2.50698	Sterimol/B3: 3.75065
Sterimol/B4: 8.84037	Sterimol/L: 18.6709

Surface and Volume Properties
Accessible surface: 632.537	Positive charged surface: 336.664	Negative charged surface: 295.873	Volume: 325.5
Hydrophobic surface: 382.161	Hydrophilic surface: 250.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.