MMsINC Database Search


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MMsINC code: MMs03642309

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1nc(ccc1)C

InChI:

InChI=1/C9H12N2O2/c1-6-3-2-4-7(11-6)5-8(10)9(12)13/h2-4,8H,5,10H2,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6574 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.31528	SlogP: 0.34439	Reactive groups: 0

Topological Properties
Globularity: 0.0538573	Sterimol/B1: 2.29293	Sterimol/B2: 2.8513	Sterimol/B3: 3.15084
Sterimol/B4: 6.10623	Sterimol/L: 11.8426

Surface and Volume Properties
Accessible surface: 380.665	Positive charged surface: 234.75	Negative charged surface: 145.914	Volume: 175.5
Hydrophobic surface: 246.519	Hydrophilic surface: 134.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.