MMsINC Database Search


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MMsINC code: MMs02656667

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(C(C)(C)C)c1cccnc1

InChI:

InChI=1/C9H13NO/c1-9(2,3)11-8-5-4-6-10-7-8/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.552 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.15875	SlogP: 2.2589	Reactive groups: 0

Topological Properties
Globularity: 0.154482	Sterimol/B1: 2.4103	Sterimol/B2: 2.50496	Sterimol/B3: 4.65002
Sterimol/B4: 4.81779	Sterimol/L: 10.8801

Surface and Volume Properties
Accessible surface: 351.643	Positive charged surface: 237.046	Negative charged surface: 114.597	Volume: 160.875
Hydrophobic surface: 276.073	Hydrophilic surface: 75.57

Pharmacophoric Properties
Hydrogen bond donors: 0	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.