MMsINC Database Search


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MMsINC code: MMs03786623

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

OC(=O)C(=O)Nc1ccc(cc1)CN

InChI:

InChI=1/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)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)=53.0277 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.24773	SlogP: 0.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0303772	Sterimol/B1: 2.49432	Sterimol/B2: 2.65214	Sterimol/B3: 2.84956
Sterimol/B4: 5.08471	Sterimol/L: 14.009

Surface and Volume Properties
Accessible surface: 398.496	Positive charged surface: 245.647	Negative charged surface: 152.849	Volume: 176
Hydrophobic surface: 168.325	Hydrophilic surface: 230.171

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.