MMsINC Database Search


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MMsINC code: MMs01352835

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC1CCc1ccccc1

InChI:

InChI=1/C11H12N2O2/c14-10-9(12-11(15)13-10)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.02902 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.17162	SlogP: 0.82717	Reactive groups: 0

Topological Properties
Globularity: 0.0844955	Sterimol/B1: 2.61531	Sterimol/B2: 3.54652	Sterimol/B3: 3.73536
Sterimol/B4: 4.04248	Sterimol/L: 12.8572

Surface and Volume Properties
Accessible surface: 412.104	Positive charged surface: 235.032	Negative charged surface: 177.071	Volume: 194.75
Hydrophobic surface: 252.323	Hydrophilic surface: 159.781

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.