MMsINC Database Search


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MMsINC code: MMs02995525

Type: Ionized
Formula: C₉H₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N)c1ccccc1

InChI:

InChI=1/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3177 kcal/mol

Physical Properties
Molecular Weight: 193.182 g/mol	logS: -1.73451	SlogP: -0.7586	Reactive groups: 0

Topological Properties
Globularity: 0.271926	Sterimol/B1: 3.0121	Sterimol/B2: 3.39977	Sterimol/B3: 4.18812
Sterimol/B4: 5.55991	Sterimol/L: 10.7884

Surface and Volume Properties
Accessible surface: 381.625	Positive charged surface: 201.635	Negative charged surface: 179.99	Volume: 173.5
Hydrophobic surface: 182.024	Hydrophilic surface: 199.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02995524
PUBCHEM-ZINC03111988