MMsINC Database Search


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MMsINC code: MMs01525508

Type: Neutral
Formula: C₁₅H₁₀N₂O

SMILES:

O(Cc1ccccc1C#N)c1ccccc1C#N

InChI:

InChI=1/C15H10N2O/c16-9-12-5-1-2-7-14(12)11-18-15-8-4-3-6-13(15)10-17/h1-8H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4735 kcal/mol

Physical Properties
Molecular Weight: 234.258 g/mol	logS: -3.90502	SlogP: 3.27537	Reactive groups: 0

Topological Properties
Globularity: 0.00534888	Sterimol/B1: 2.37051	Sterimol/B2: 2.37958	Sterimol/B3: 3.89475
Sterimol/B4: 7.20495	Sterimol/L: 14.0034

Surface and Volume Properties
Accessible surface: 463.778	Positive charged surface: 225.389	Negative charged surface: 238.389	Volume: 233.5
Hydrophobic surface: 324.226	Hydrophilic surface: 139.552

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.