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MMsINC code: MMs02995524

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

OC(=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)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9472 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.47406	SlogP: 0.5761	Reactive groups: 0

Topological Properties
Globularity: 0.166696	Sterimol/B1: 2.72655	Sterimol/B2: 3.19551	Sterimol/B3: 3.48638
Sterimol/B4: 5.58204	Sterimol/L: 11.7584

Surface and Volume Properties
Accessible surface: 390.641	Positive charged surface: 222	Negative charged surface: 168.64	Volume: 175.625
Hydrophobic surface: 188.409	Hydrophilic surface: 202.232

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02995525
PUBCHEM-ZINC03111988