MMsINC Database Search


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MMsINC code: MMs03367979

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

OC(=O)c1cc(Nc2ncnc3c2ccc(c3)C(O)=O)c(cc1)C

InChI:

InChI=1/C17H13N3O4/c1-9-2-3-10(16(21)22)6-13(9)20-15-12-5-4-11(17(23)24)7-14(12)18-8-19-15/h2-8H,1H3,(H,21,22)(H,23,24)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7257 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.16527	SlogP: 3.07822	Reactive groups: 0

Topological Properties
Globularity: 0.0189608	Sterimol/B1: 2.07147	Sterimol/B2: 2.50922	Sterimol/B3: 2.98505
Sterimol/B4: 8.0385	Sterimol/L: 16.4437

Surface and Volume Properties
Accessible surface: 540.368	Positive charged surface: 315.003	Negative charged surface: 219.81	Volume: 286.25
Hydrophobic surface: 286.929	Hydrophilic surface: 253.439

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03367980
PUBCHEM-ZINC05740142