MMsINC Database Search


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MMsINC code: MMs02292109

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(NC(=O)N)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12N2O2/c14-13(17)15-12(16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8343 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.80488	SlogP: 1.57717	Reactive groups: 0

Topological Properties
Globularity: 0.0794745	Sterimol/B1: 2.77903	Sterimol/B2: 3.44786	Sterimol/B3: 3.5173
Sterimol/B4: 7.17933	Sterimol/L: 13.2195

Surface and Volume Properties
Accessible surface: 439.499	Positive charged surface: 254.68	Negative charged surface: 175.977	Volume: 215
Hydrophobic surface: 285.255	Hydrophilic surface: 154.244

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.