MMsINC Database Search


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MMsINC code: MMs02729390

Type: Neutral
Formula: C₂₃H₁₇N₃O₅

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C23H17N3O5/c27-20(25-12-14-3-5-16(6-4-14)23(30)31)17-7-8-18-19(10-17)22(29)26(21(18)28)13-15-2-1-9-24-11-15/h1-11H,12-13H2,(H,25,27)(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6642 kcal/mol

Physical Properties
Molecular Weight: 415.405 g/mol	logS: -4.32792	SlogP: 3.0388	Reactive groups: 0

Topological Properties
Globularity: 0.0534957	Sterimol/B1: 2.36699	Sterimol/B2: 4.14783	Sterimol/B3: 4.66255
Sterimol/B4: 5.69041	Sterimol/L: 20.6314

Surface and Volume Properties
Accessible surface: 684.817	Positive charged surface: 403.782	Negative charged surface: 281.035	Volume: 374.125
Hydrophobic surface: 448.637	Hydrophilic surface: 236.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02729391
PUBCHEM-ZINC00692901