MMsINC Database Search


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MMsINC code: MMs02289857

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N2C(CC1)c1c(N(C2)C(=O)C)cccc1

InChI:

InChI=1/C13H14N2O2/c1-9(16)14-8-15-12(6-7-13(15)17)10-4-2-3-5-11(10)14/h2-5,12H,6-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.175 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -1.61535	SlogP: 1.7696	Reactive groups: 0

Topological Properties
Globularity: 0.107455	Sterimol/B1: 2.77408	Sterimol/B2: 3.74184	Sterimol/B3: 4.01757
Sterimol/B4: 7.16135	Sterimol/L: 10.976

Surface and Volume Properties
Accessible surface: 417.316	Positive charged surface: 264.16	Negative charged surface: 153.157	Volume: 218.875
Hydrophobic surface: 335.115	Hydrophilic surface: 82.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.