MMsINC Database Search


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MMsINC code: MMs02409221

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O=C(NCc1ccccc1)C(=O)NO

InChI:

InChI=1/C9H10N2O3/c12-8(9(13)11-14)10-6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1209 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.61296	SlogP: 0.0746	Reactive groups: 0

Topological Properties
Globularity: 0.082042	Sterimol/B1: 2.81399	Sterimol/B2: 3.61733	Sterimol/B3: 3.62042
Sterimol/B4: 4.07807	Sterimol/L: 14.2203

Surface and Volume Properties
Accessible surface: 405.728	Positive charged surface: 228.007	Negative charged surface: 177.721	Volume: 178.375
Hydrophobic surface: 218.628	Hydrophilic surface: 187.1

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.