MMsINC Database Search


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MMsINC code: MMs01987699

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(ccc2)C(O)=O)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5455 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.13616	SlogP: 3.0888	Reactive groups: 0

Topological Properties
Globularity: 0.0279134	Sterimol/B1: 2.32667	Sterimol/B2: 2.4367	Sterimol/B3: 3.45917
Sterimol/B4: 8.20016	Sterimol/L: 16.7586

Surface and Volume Properties
Accessible surface: 555.784	Positive charged surface: 389.025	Negative charged surface: 161.352	Volume: 295.625
Hydrophobic surface: 375.575	Hydrophilic surface: 180.209

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

MMs01987700
IFLAB-ZINC01903669