MMsINC Database Search


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MMsINC code: MMs01352406

Type: Neutral
Formula: C₂₅H₁₈N₄O

SMILES:

O=C(\N=C/1\N(Cc2c\1cccc2)c1ncccn1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H18N4O/c30-24(20-13-11-19(12-14-20)18-7-2-1-3-8-18)28-23-22-10-5-4-9-21(22)17-29(23)25-26-15-6-16-27-25/h1-16H,17H2/b28-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.25 kcal/mol

Physical Properties
Molecular Weight: 390.446 g/mol	logS: -7.55224	SlogP: 5.0172	Reactive groups: 0

Topological Properties
Globularity: 0.0589564	Sterimol/B1: 2.74793	Sterimol/B2: 4.99191	Sterimol/B3: 6.17057
Sterimol/B4: 7.4374	Sterimol/L: 17.7446

Surface and Volume Properties
Accessible surface: 668.325	Positive charged surface: 391.457	Negative charged surface: 263.816	Volume: 377
Hydrophobic surface: 606.693	Hydrophilic surface: 61.632

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.