MMsINC Database Search


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MMsINC code: MMs01743678

Type: Neutral
Formula: C₂₀H₁₂N₄O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C20H12N4O/c21-12-14-7-9-16(10-8-14)25-20-17-5-1-2-6-18(17)23-19(24-20)15-4-3-11-22-13-15/h1-11,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8406 kcal/mol

Physical Properties
Molecular Weight: 324.343 g/mol	logS: -6.00684	SlogP: 4.35578	Reactive groups: 0

Topological Properties
Globularity: 0.0611851	Sterimol/B1: 2.4354	Sterimol/B2: 3.56458	Sterimol/B3: 3.57956
Sterimol/B4: 9.70535	Sterimol/L: 16.0901

Surface and Volume Properties
Accessible surface: 570.432	Positive charged surface: 324.911	Negative charged surface: 234.449	Volume: 308.5
Hydrophobic surface: 447.478	Hydrophilic surface: 122.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.