MMsINC Database Search


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MMsINC code: MMs02251714

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)CN)cc1

InChI:

InChI=1/C9H10N2O3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7446 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.24773	SlogP: 0.282	Reactive groups: 0

Topological Properties
Globularity: 0.0231635	Sterimol/B1: 2.41726	Sterimol/B2: 2.51257	Sterimol/B3: 2.94315
Sterimol/B4: 5.15896	Sterimol/L: 14.1166

Surface and Volume Properties
Accessible surface: 393.693	Positive charged surface: 249.835	Negative charged surface: 143.858	Volume: 174
Hydrophobic surface: 187.121	Hydrophilic surface: 206.572

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