MMsINC Database Search


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MMsINC code: MMs02416545

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O1CCCCC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H12N2O3/c12-7-4-5-11(9(13)10-7)8-3-1-2-6-14-8/h4-5,8H,1-3,6H2,(H,10,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.69103 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -1.08458	SlogP: 0.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0783771	Sterimol/B1: 2.47032	Sterimol/B2: 2.68068	Sterimol/B3: 3.35585
Sterimol/B4: 5.17614	Sterimol/L: 12.3282

Surface and Volume Properties
Accessible surface: 370.803	Positive charged surface: 251.418	Negative charged surface: 119.385	Volume: 175.875
Hydrophobic surface: 252.951	Hydrophilic surface: 117.852

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.