MMsINC Database Search


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MMsINC code: MMs00723306

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N(C(=O)CC1NCC=C)c1ccccc1

InChI:

InChI=1/C13H14N2O2/c1-2-8-14-11-9-12(16)15(13(11)17)10-6-4-3-5-7-10/h2-7,11,14H,1,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2354 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.16222	SlogP: 1.0941	Reactive groups: 0

Topological Properties
Globularity: 0.114488	Sterimol/B1: 2.13473	Sterimol/B2: 3.38562	Sterimol/B3: 3.92384
Sterimol/B4: 6.79777	Sterimol/L: 13.9882

Surface and Volume Properties
Accessible surface: 460.456	Positive charged surface: 265.475	Negative charged surface: 194.981	Volume: 227.75
Hydrophobic surface: 320.453	Hydrophilic surface: 140.003

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.