MMsINC Database Search


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MMsINC code: MMs00291238

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C1NC(=NC(C)=C1CC=C)c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-3-7-12-10(2)15-13(16-14(12)17)11-8-5-4-6-9-11/h3-6,8-9H,1,7H2,2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0517 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.7553	SlogP: 2.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0385472	Sterimol/B1: 2.1688	Sterimol/B2: 2.5905	Sterimol/B3: 3.51149
Sterimol/B4: 6.49423	Sterimol/L: 14.594

Surface and Volume Properties
Accessible surface: 453.511	Positive charged surface: 262.533	Negative charged surface: 190.978	Volume: 229.375
Hydrophobic surface: 343.267	Hydrophilic surface: 110.244

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.