MMsINC Database Search


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MMsINC code: MMs00630769

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1cc(ccc1C)C

InChI:

InChI=1/C14H14N2O/c1-10-3-4-11(2)13(9-10)14(17)16-12-5-7-15-8-6-12/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8448 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.04457	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0220897	Sterimol/B1: 2.22929	Sterimol/B2: 2.53589	Sterimol/B3: 2.94779
Sterimol/B4: 7.48708	Sterimol/L: 13.5424

Surface and Volume Properties
Accessible surface: 454.745	Positive charged surface: 302.464	Negative charged surface: 152.281	Volume: 229
Hydrophobic surface: 412.207	Hydrophilic surface: 42.538

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.