MMsINC Database Search


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MMsINC code: MMs03281736

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2643 kcal/mol

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

Topological Properties
Globularity: 0.112663	Sterimol/B1: 2.02904	Sterimol/B2: 3.61176	Sterimol/B3: 4.30903
Sterimol/B4: 9.8178	Sterimol/L: 15.3628

Surface and Volume Properties
Accessible surface: 578.111	Positive charged surface: 331.777	Negative charged surface: 246.334	Volume: 300.125
Hydrophobic surface: 450.63	Hydrophilic surface: 127.481

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.