MMsINC Database Search


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MMsINC code: MMs02739644

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCCCCC1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5746 kcal/mol

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

Topological Properties
Globularity: 0.171359	Sterimol/B1: 2.72314	Sterimol/B2: 3.11855	Sterimol/B3: 4.05792
Sterimol/B4: 5.40691	Sterimol/L: 11.4674

Surface and Volume Properties
Accessible surface: 400.283	Positive charged surface: 305.412	Negative charged surface: 94.871	Volume: 208
Hydrophobic surface: 356.623	Hydrophilic surface: 43.66

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.