MMsINC Database Search


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MMsINC code: MMs03232131

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=CN(C(C)(C)C)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2441 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.41201	SlogP: 1.8429	Reactive groups: 0

Topological Properties
Globularity: 0.145611	Sterimol/B1: 3.39184	Sterimol/B2: 3.79739	Sterimol/B3: 4.17891
Sterimol/B4: 4.26077	Sterimol/L: 11.1773

Surface and Volume Properties
Accessible surface: 368.543	Positive charged surface: 247.378	Negative charged surface: 121.165	Volume: 183.375
Hydrophobic surface: 258.778	Hydrophilic surface: 109.765

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.