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MMsINC code: MMs03532413

Type: Tautomer
Formula: C₂₂H₁₇N₃O₄

SMILES:

Oc1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C22H17N3O4/c26-17-5-1-4-16(11-17)19-18(20(27)15-6-9-23-10-7-15)21(28)22(29)25(19)13-14-3-2-8-24-12-14/h1-12,18-19,26H,13H2/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.679 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -2.65061	SlogP: 2.6958	Reactive groups: 0

Topological Properties
Globularity: 0.20391	Sterimol/B1: 3.16469	Sterimol/B2: 3.39256	Sterimol/B3: 4.86146
Sterimol/B4: 7.61165	Sterimol/L: 13.978

Surface and Volume Properties
Accessible surface: 548.557	Positive charged surface: 362.643	Negative charged surface: 185.914	Volume: 349
Hydrophobic surface: 372.375	Hydrophilic surface: 176.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs03532412
PUBCHEM-ZINC06079817