MMsINC Database Search


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MMsINC code: MMs02688133

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)C1CCCC1

InChI:

InChI=1/C12H16N2O/c1-9-6-7-11(13-8-9)14-12(15)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1337 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.13986	SlogP: 2.51872	Reactive groups: 0

Topological Properties
Globularity: 0.0405794	Sterimol/B1: 2.73829	Sterimol/B2: 3.10736	Sterimol/B3: 3.4093
Sterimol/B4: 4.53191	Sterimol/L: 14.2744

Surface and Volume Properties
Accessible surface: 444.029	Positive charged surface: 323.675	Negative charged surface: 120.354	Volume: 210.75
Hydrophobic surface: 393.638	Hydrophilic surface: 50.391

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.