MMsINC Database Search


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MMsINC code: MMs00137737

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1C)C

InChI:

InChI=1/C14H14N2O/c1-10-3-4-13(11(2)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)=73.0065 kcal/mol

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

Topological Properties
Globularity: 0.0265496	Sterimol/B1: 2.68099	Sterimol/B2: 2.68615	Sterimol/B3: 3.22737
Sterimol/B4: 5.28783	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 454.405	Positive charged surface: 302.074	Negative charged surface: 152.331	Volume: 227.375
Hydrophobic surface: 412.329	Hydrophilic surface: 42.076

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.