MMsINC Database Search


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MMsINC code: MMs02515477

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(C)c1ccc(\N=C(\C)/c2ccncc2)cc1

InChI:

InChI=1/C14H14N2O/c1-11(12-7-9-15-10-8-12)16-13-3-5-14(17-2)6-4-13/h3-10H,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1872 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.40802	SlogP: 3.2309	Reactive groups: 0

Topological Properties
Globularity: 0.0316257	Sterimol/B1: 2.11439	Sterimol/B2: 2.18338	Sterimol/B3: 3.37026
Sterimol/B4: 5.59991	Sterimol/L: 15.4467

Surface and Volume Properties
Accessible surface: 458.157	Positive charged surface: 323.626	Negative charged surface: 134.531	Volume: 232.25
Hydrophobic surface: 422.439	Hydrophilic surface: 35.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.