MMsINC Database Search


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MMsINC code: MMs00600731

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)CC(C)C

InChI:

InChI=1/C10H14N2O/c1-8(2)7-10(13)12-9-3-5-11-6-4-9/h3-6,8H,7H2,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9747 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.5684	SlogP: 2.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0367816	Sterimol/B1: 2.5516	Sterimol/B2: 2.67631	Sterimol/B3: 3.22275
Sterimol/B4: 5.14882	Sterimol/L: 13.1362

Surface and Volume Properties
Accessible surface: 401.085	Positive charged surface: 297.57	Negative charged surface: 103.515	Volume: 186.375
Hydrophobic surface: 305.611	Hydrophilic surface: 95.474

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.