MMsINC Database Search


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MMsINC code: MMs01089851

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1NC(=O)NC(Nc2cc(ccc2)C(OC)=O)=C1

InChI:

InChI=1/C12H11N3O4/c1-19-11(17)7-3-2-4-8(5-7)13-9-6-10(16)15-12(18)14-9/h2-6H,1H3,(H3,13,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3761 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -2.74034	SlogP: 0.5659	Reactive groups: 0

Topological Properties
Globularity: 0.0450269	Sterimol/B1: 2.53743	Sterimol/B2: 2.54503	Sterimol/B3: 3.5016
Sterimol/B4: 7.01342	Sterimol/L: 14.6649

Surface and Volume Properties
Accessible surface: 467.185	Positive charged surface: 284.348	Negative charged surface: 182.837	Volume: 225.125
Hydrophobic surface: 262.554	Hydrophilic surface: 204.631

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.