MMsINC Database Search


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MMsINC code: MMs02361480

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1NC(=O)NC=C1CCCc1ccccc1

InChI:

InChI=1/C13H14N2O2/c16-12-11(9-14-13(17)15-12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.98519 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.9626	SlogP: 1.73257	Reactive groups: 0

Topological Properties
Globularity: 0.101696	Sterimol/B1: 2.42798	Sterimol/B2: 3.76278	Sterimol/B3: 3.86494
Sterimol/B4: 4.65166	Sterimol/L: 14.5446

Surface and Volume Properties
Accessible surface: 455.361	Positive charged surface: 263.808	Negative charged surface: 191.552	Volume: 224.875
Hydrophobic surface: 304.952	Hydrophilic surface: 150.409

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.