MMsINC Database Search


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MMsINC code: MMs00598402

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(NC(C)(C)C)c1ccncc1

InChI:

InChI=1/C10H14N2O/c1-10(2,3)12-9(13)8-4-6-11-7-5-8/h4-7H,1-3H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2641 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.2545	SlogP: 1.6099	Reactive groups: 0

Topological Properties
Globularity: 0.099454	Sterimol/B1: 2.37553	Sterimol/B2: 2.94453	Sterimol/B3: 4.71972
Sterimol/B4: 4.8737	Sterimol/L: 11.7569

Surface and Volume Properties
Accessible surface: 387.62	Positive charged surface: 270.684	Negative charged surface: 116.935	Volume: 184.875
Hydrophobic surface: 294.417	Hydrophilic surface: 93.203

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.