MMsINC Database Search


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MMsINC code: MMs02677928

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)C1CCCCC1

InChI:

InChI=1/C12H16N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h6-10H,1-5H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4026 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.18335	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0798119	Sterimol/B1: 2.41064	Sterimol/B2: 2.5938	Sterimol/B3: 3.64722
Sterimol/B4: 4.73153	Sterimol/L: 13.6518

Surface and Volume Properties
Accessible surface: 428.336	Positive charged surface: 329.397	Negative charged surface: 98.9392	Volume: 211.875
Hydrophobic surface: 378.946	Hydrophilic surface: 49.39

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.