MMsINC Database Search


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MMsINC code: MMs00563836

Type: Ionized
Formula: C₁₄H₁₂N₃O₄-

SMILES:

O=C1NC=C(C=C1NC(=O)CCC(=O)[O-])c1ccncc1

InChI:

InChI=1/C14H13N3O4/c18-12(1-2-13(19)20)17-11-7-10(8-16-14(11)21)9-3-5-15-6-4-9/h3-8H,1-2H2,(H,16,21)(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7656 kcal/mol

Physical Properties
Molecular Weight: 286.267 g/mol	logS: -1.46794	SlogP: -0.9175	Reactive groups: 0

Topological Properties
Globularity: 0.0440355	Sterimol/B1: 2.30965	Sterimol/B2: 2.94214	Sterimol/B3: 4.35135
Sterimol/B4: 6.10664	Sterimol/L: 17.0066

Surface and Volume Properties
Accessible surface: 513.353	Positive charged surface: 314.904	Negative charged surface: 198.449	Volume: 255.5
Hydrophobic surface: 289.4	Hydrophilic surface: 223.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00563835
CHEMBLOCK-ZINC04623557