MMsINC Database Search


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MMsINC code: MMs02692797

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C10H12N2O2/c1-2-9(13)12-8-5-3-7(4-6-8)10(11)14/h3-6H,2H2,1H3,(H2,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2383 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -2.04822	SlogP: 1.134	Reactive groups: 0

Topological Properties
Globularity: 0.0212885	Sterimol/B1: 2.4311	Sterimol/B2: 2.556	Sterimol/B3: 3.1005
Sterimol/B4: 5.16844	Sterimol/L: 13.9565

Surface and Volume Properties
Accessible surface: 407.368	Positive charged surface: 256.335	Negative charged surface: 151.033	Volume: 185.75
Hydrophobic surface: 237.317	Hydrophilic surface: 170.051

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.