MMsINC Database Search


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MMsINC code: MMs02005020

Type: Neutral
Formula: C₉H₁₀N₂O₂

SMILES:

O=C(Nc1ccccc1)C(=O)NC

InChI:

InChI=1/C9H10N2O2/c1-10-8(12)9(13)11-7-5-3-2-4-6-7/h2-6H,1H3,(H,10,12)(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7356 kcal/mol

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -1.75954	SlogP: 0.3711	Reactive groups: 0

Topological Properties
Globularity: 0.0184111	Sterimol/B1: 2.26022	Sterimol/B2: 2.58695	Sterimol/B3: 3.82853
Sterimol/B4: 3.87042	Sterimol/L: 13.4319

Surface and Volume Properties
Accessible surface: 381.606	Positive charged surface: 250.563	Negative charged surface: 131.043	Volume: 168.25
Hydrophobic surface: 274.37	Hydrophilic surface: 107.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.