MMsINC Database Search


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MMsINC code: MMs02796130

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(C)c1cc(Nc2ncnc3c2ccc(c3)C(O)=O)ccc1OC

InChI:

InChI=1/C17H15N3O4/c1-23-14-6-4-11(8-15(14)24-2)20-16-12-5-3-10(17(21)22)7-13(12)18-9-19-16/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)=94.8018 kcal/mol

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

Topological Properties
Globularity: 0.0248871	Sterimol/B1: 2.48297	Sterimol/B2: 3.11687	Sterimol/B3: 3.64798
Sterimol/B4: 7.33514	Sterimol/L: 17.6811

Surface and Volume Properties
Accessible surface: 563.981	Positive charged surface: 393.955	Negative charged surface: 164.063	Volume: 294.875
Hydrophobic surface: 373.817	Hydrophilic surface: 190.164

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

MMs02796131
PUBCHEM-ZINC01293257