MMsINC Database Search


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MMsINC code: MMs02677946

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(NCC(=O)N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12N2O2/c14-12(16)8-15-13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H2,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4691 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.68745	SlogP: 1.0549	Reactive groups: 0

Topological Properties
Globularity: 0.00521623	Sterimol/B1: 2.22511	Sterimol/B2: 2.51734	Sterimol/B3: 3.36094
Sterimol/B4: 6.48585	Sterimol/L: 14.4422

Surface and Volume Properties
Accessible surface: 442.816	Positive charged surface: 250.065	Negative charged surface: 181.68	Volume: 217
Hydrophobic surface: 293.069	Hydrophilic surface: 149.747

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.