MMsINC Database Search


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MMsINC code: MMs03629385

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)\C(=C\c1ccccc1)\C

InChI:

InChI=1/C15H14N2O/c1-12(11-13-5-3-2-4-6-13)15(18)17-14-7-9-16-10-8-14/h2-11H,1H3,(H,16,17,18)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7386 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.6195	SlogP: 3.1236	Reactive groups: 0

Topological Properties
Globularity: 0.110436	Sterimol/B1: 2.11895	Sterimol/B2: 3.2209	Sterimol/B3: 3.6747
Sterimol/B4: 8.08624	Sterimol/L: 13.2054

Surface and Volume Properties
Accessible surface: 470.51	Positive charged surface: 309.925	Negative charged surface: 160.585	Volume: 241.5
Hydrophobic surface: 439.85	Hydrophilic surface: 30.66

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.