MMsINC Database Search


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MMsINC code: MMs01995875

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O(NC(=O)Nc1ccccc1)CC

InChI:

InChI=1/C9H12N2O2/c1-2-13-11-9(12)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0211 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.00996	SlogP: 1.7596	Reactive groups: 0

Topological Properties
Globularity: 0.0202739	Sterimol/B1: 2.52999	Sterimol/B2: 2.92721	Sterimol/B3: 3.3773
Sterimol/B4: 4.37827	Sterimol/L: 14.6159

Surface and Volume Properties
Accessible surface: 405.453	Positive charged surface: 262.902	Negative charged surface: 142.551	Volume: 177.25
Hydrophobic surface: 300.087	Hydrophilic surface: 105.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.