MMsINC Database Search


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MMsINC code: MMs02364838

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

Oc1cc(NC(=O)NCC=C)ccc1

InChI:

InChI=1/C10H12N2O2/c1-2-6-11-10(14)12-8-4-3-5-9(13)7-8/h2-5,7,13H,1,6H2,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5852 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.56247	SlogP: 1.6997	Reactive groups: 0

Topological Properties
Globularity: 0.0319134	Sterimol/B1: 2.53877	Sterimol/B2: 3.38591	Sterimol/B3: 4.00341
Sterimol/B4: 4.23172	Sterimol/L: 14.5869

Surface and Volume Properties
Accessible surface: 417.367	Positive charged surface: 260.799	Negative charged surface: 156.568	Volume: 190.25
Hydrophobic surface: 240.388	Hydrophilic surface: 176.979

Pharmacophoric Properties
Hydrogen bond donors: 3	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.