MMsINC Database Search


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MMsINC code: MMs01072359

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(c1nc(ccc1C#N)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12N2O/c1-12-9-10-14(11-18)17(19-12)20-16-8-4-6-13-5-2-3-7-15(13)16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9283 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.76291	SlogP: 4.2072	Reactive groups: 0

Topological Properties
Globularity: 0.299931	Sterimol/B1: 2.34817	Sterimol/B2: 2.38612	Sterimol/B3: 6.33604
Sterimol/B4: 7.05701	Sterimol/L: 12.4646

Surface and Volume Properties
Accessible surface: 493.289	Positive charged surface: 269.704	Negative charged surface: 216.497	Volume: 258.5
Hydrophobic surface: 415.288	Hydrophilic surface: 78.001

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.