MMsINC Database Search


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MMsINC code: MMs02211905

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ncccc1)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H14N2O/c21-18(20-17-10-3-4-13-19-17)12-11-15-8-5-7-14-6-1-2-9-16(14)15/h1-13H,(H,19,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.138 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.79169	SlogP: 3.8867	Reactive groups: 0

Topological Properties
Globularity: 0.000300226	Sterimol/B1: 2.16147	Sterimol/B2: 2.21364	Sterimol/B3: 3.19732
Sterimol/B4: 6.84392	Sterimol/L: 17.1063

Surface and Volume Properties
Accessible surface: 528.259	Positive charged surface: 285.358	Negative charged surface: 231.829	Volume: 272.875
Hydrophobic surface: 467.08	Hydrophilic surface: 61.179

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.