MMsINC Database Search


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MMsINC code: MMs02238363

Type: Neutral
Formula: C₁₃H₉N₃O₄

SMILES:

O=C1NC(=O)Nc2nc3c(cc(cc3)C)c(c12)C(O)=O

InChI:

InChI=1/C13H9N3O4/c1-5-2-3-7-6(4-5)8(12(18)19)9-10(14-7)15-13(20)16-11(9)17/h2-4H,1H3,(H,18,19)(H2,14,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10701 kcal/mol

Physical Properties
Molecular Weight: 271.232 g/mol	logS: -3.28102	SlogP: 1.51672	Reactive groups: 0

Topological Properties
Globularity: 0.0188192	Sterimol/B1: 2.79891	Sterimol/B2: 2.9378	Sterimol/B3: 4.97348
Sterimol/B4: 5.10452	Sterimol/L: 13.5928

Surface and Volume Properties
Accessible surface: 445.348	Positive charged surface: 245.145	Negative charged surface: 194.892	Volume: 223.25
Hydrophobic surface: 189.419	Hydrophilic surface: 255.929

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

MMs02238364
NCID-ZINC01580879