MMsINC Database Search


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MMsINC code: MMs00881869

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

o1nc(cc1C1CC1)C(=O)NCCC

InChI:

InChI=1/C10H14N2O2/c1-2-5-11-10(13)8-6-9(14-12-8)7-3-4-7/h6-7H,2-5H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2944 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.47415	SlogP: 1.6918	Reactive groups: 0

Topological Properties
Globularity: 0.0271017	Sterimol/B1: 2.6387	Sterimol/B2: 3.07343	Sterimol/B3: 3.09245
Sterimol/B4: 3.9396	Sterimol/L: 15.3661

Surface and Volume Properties
Accessible surface: 432.355	Positive charged surface: 281.323	Negative charged surface: 151.032	Volume: 196.5
Hydrophobic surface: 286.84	Hydrophilic surface: 145.515

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.