MMsINC Database Search


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MMsINC code: MMs02808885

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCCCCC1)c1cccnc1

InChI:

InChI=1/C12H16N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9702 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.1228	SlogP: 2.0978	Reactive groups: 0

Topological Properties
Globularity: 0.155893	Sterimol/B1: 2.93585	Sterimol/B2: 3.43407	Sterimol/B3: 3.9059
Sterimol/B4: 4.9568	Sterimol/L: 12.1209

Surface and Volume Properties
Accessible surface: 403.971	Positive charged surface: 302.436	Negative charged surface: 101.535	Volume: 207.625
Hydrophobic surface: 359.327	Hydrophilic surface: 44.644

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.