MMsINC Database Search


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MMsINC code: MMs02691773

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N\C(=C\c2ccc(cc2)C)\C(=O)NC1C

InChI:

InChI=1/C13H14N2O2/c1-8-3-5-10(6-4-8)7-11-13(17)14-9(2)12(16)15-11/h3-7,9H,1-2H3,(H,14,17)(H,15,16)/b11-7+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9487 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -3.22492	SlogP: 0.97042	Reactive groups: 0

Topological Properties
Globularity: 0.0521241	Sterimol/B1: 2.88207	Sterimol/B2: 2.89956	Sterimol/B3: 3.1424
Sterimol/B4: 5.27224	Sterimol/L: 13.4646

Surface and Volume Properties
Accessible surface: 443.458	Positive charged surface: 272.928	Negative charged surface: 170.53	Volume: 224.625
Hydrophobic surface: 304.625	Hydrophilic surface: 138.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.