MMsINC Database Search


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MMsINC code: MMs02311665

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(C)C)C(=O)Nc1ncccc1C

InChI:

InChI=1/C10H14N2O2/c1-7(2)14-10(13)12-9-8(3)5-4-6-11-9/h4-7H,1-3H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0983 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.5318	SlogP: 2.34692	Reactive groups: 0

Topological Properties
Globularity: 0.055662	Sterimol/B1: 1.969	Sterimol/B2: 3.04274	Sterimol/B3: 3.57516
Sterimol/B4: 6.7578	Sterimol/L: 13.0598

Surface and Volume Properties
Accessible surface: 426.258	Positive charged surface: 292.123	Negative charged surface: 134.134	Volume: 194.25
Hydrophobic surface: 322.005	Hydrophilic surface: 104.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.