MMsINC Database Search


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MMsINC code: MMs02633478

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C1N(CC=C)C(=Nc2c1cccc2)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6772 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.27329	SlogP: 2.9345	Reactive groups: 0

Topological Properties
Globularity: 0.0782828	Sterimol/B1: 2.53669	Sterimol/B2: 2.68627	Sterimol/B3: 3.52886
Sterimol/B4: 8.783	Sterimol/L: 11.602

Surface and Volume Properties
Accessible surface: 453.869	Positive charged surface: 266.237	Negative charged surface: 187.632	Volume: 232.375
Hydrophobic surface: 311.768	Hydrophilic surface: 142.101

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.