MMsINC Database Search


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MMsINC code: MMs02564090

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\C=C\c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18-15-11-5-6-12-16(15)19-17(20-18)13-7-4-10-14-8-2-1-3-9-14/h1-13H,(H,19,20,21)/b10-4+,13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1592 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -5.59789	SlogP: 3.7296	Reactive groups: 0

Topological Properties
Globularity: 7.16393e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10016	Sterimol/B3: 4.54904
Sterimol/B4: 4.65986	Sterimol/L: 18.2709

Surface and Volume Properties
Accessible surface: 544.562	Positive charged surface: 277.474	Negative charged surface: 267.088	Volume: 278.875
Hydrophobic surface: 463.394	Hydrophilic surface: 81.168

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.