MMsINC Database Search


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MMsINC code: MMs00487964

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1Nc2c(ccc(NC(=O)CC)c2)C(=C1)C

InChI:

InChI=1/C13H14N2O2/c1-3-12(16)14-9-4-5-10-8(2)6-13(17)15-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1069 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.95681	SlogP: 2.3905	Reactive groups: 0

Topological Properties
Globularity: 0.0226566	Sterimol/B1: 2.55802	Sterimol/B2: 3.21021	Sterimol/B3: 4.48292
Sterimol/B4: 5.08016	Sterimol/L: 14.5519

Surface and Volume Properties
Accessible surface: 446.961	Positive charged surface: 281.176	Negative charged surface: 165.785	Volume: 221
Hydrophobic surface: 308.535	Hydrophilic surface: 138.426

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.