MMsINC Database Search


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MMsINC code: MMs02306656

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1NC(=O)N(C)C(C)=C1Cc1ccccc1

InChI:

InChI=1/C13H14N2O2/c1-9-11(8-10-6-4-3-5-7-10)12(16)14-13(17)15(9)2/h3-7H,8H2,1-2H3,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3358 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.45218	SlogP: 1.68467	Reactive groups: 0

Topological Properties
Globularity: 0.151194	Sterimol/B1: 2.17342	Sterimol/B2: 3.02058	Sterimol/B3: 3.97706
Sterimol/B4: 6.34909	Sterimol/L: 11.9965

Surface and Volume Properties
Accessible surface: 422.431	Positive charged surface: 262.724	Negative charged surface: 159.707	Volume: 223.375
Hydrophobic surface: 314.46	Hydrophilic surface: 107.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.