MMsINC Database Search


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MMsINC code: MMs02378019

Type: Neutral
Formula: C₁₄H₉NO

SMILES:

O=C(C#Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C14H9NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-7,10-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5663 kcal/mol

Physical Properties
Molecular Weight: 207.232 g/mol	logS: -3.12779	SlogP: 2.31601	Reactive groups: 0

Topological Properties
Globularity: 3.60231e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10313	Sterimol/B3: 3.47605
Sterimol/B4: 4.98304	Sterimol/L: 14.9493

Surface and Volume Properties
Accessible surface: 444.539	Positive charged surface: 235.439	Negative charged surface: 209.101	Volume: 212.75
Hydrophobic surface: 385.637	Hydrophilic surface: 58.902

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.