MMsINC Database Search


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MMsINC code: MMs02238365

Type: Neutral
Formula: C₁₂H₇N₃O₄

SMILES:

O=C1NC(=O)Nc2nc3c(cccc3)c(c12)C(O)=O

InChI:

InChI=1/C12H7N3O4/c16-10-8-7(11(17)18)5-3-1-2-4-6(5)13-9(8)14-12(19)15-10/h1-4H,(H,17,18)(H2,13,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.615133 kcal/mol

Physical Properties
Molecular Weight: 257.205 g/mol	logS: -2.8071	SlogP: 1.2083	Reactive groups: 0

Topological Properties
Globularity: 0.0182089	Sterimol/B1: 2.7835	Sterimol/B2: 2.95302	Sterimol/B3: 4.62705
Sterimol/B4: 5.27263	Sterimol/L: 12.3314

Surface and Volume Properties
Accessible surface: 415.01	Positive charged surface: 217	Negative charged surface: 192.475	Volume: 206.875
Hydrophobic surface: 161.194	Hydrophilic surface: 253.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02238366
NCID-ZINC01580880