MMsINC Database Search


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MMsINC code: MMs03281745

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(C(n1nnc2c1cccc2)c1ccc(cc1)C(OC)=O)C(=O)C

InChI:

InChI=1/C17H15N3O4/c1-11(21)24-16(12-7-9-13(10-8-12)17(22)23-2)20-15-6-4-3-5-14(15)18-19-20/h3-10,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.274 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.49656	SlogP: 2.4234	Reactive groups: 0

Topological Properties
Globularity: 0.118955	Sterimol/B1: 2.15147	Sterimol/B2: 3.60205	Sterimol/B3: 4.29523
Sterimol/B4: 9.61647	Sterimol/L: 15.7223

Surface and Volume Properties
Accessible surface: 578.412	Positive charged surface: 327.644	Negative charged surface: 250.769	Volume: 299.375
Hydrophobic surface: 444.57	Hydrophilic surface: 133.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.