MMsINC Database Search


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MMsINC code: MMs02129770

Type: Neutral
Formula: C₁₀H₁₂N₂O₂

SMILES:

O=C(NC(=O)NCc1ccccc1)C

InChI:

InChI=1/C10H12N2O2/c1-8(13)12-10(14)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.5587 kcal/mol

Physical Properties
Molecular Weight: 192.218 g/mol	logS: -1.7669	SlogP: 1.2987	Reactive groups: 0

Topological Properties
Globularity: 0.0834914	Sterimol/B1: 2.13455	Sterimol/B2: 3.61406	Sterimol/B3: 3.6521
Sterimol/B4: 4.43557	Sterimol/L: 14.4053

Surface and Volume Properties
Accessible surface: 418.073	Positive charged surface: 250.936	Negative charged surface: 167.136	Volume: 187.625
Hydrophobic surface: 306.766	Hydrophilic surface: 111.307

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.