MMsINC Database Search


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MMsINC code: MMs01292944

Type: Neutral
Formula: C₂₅H₁₈N₄O

SMILES:

O=C(Nc1nn(cc1)-c1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H18N4O/c30-25(27-24-15-16-29(28-24)19-11-5-2-6-12-19)21-17-23(18-9-3-1-4-10-18)26-22-14-8-7-13-20(21)22/h1-17H,(H,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.586 kcal/mol

Physical Properties
Molecular Weight: 390.446 g/mol	logS: -6.80376	SlogP: 5.3398	Reactive groups: 0

Topological Properties
Globularity: 0.000424671	Sterimol/B1: 2.18128	Sterimol/B2: 2.30457	Sterimol/B3: 2.50124
Sterimol/B4: 11.4397	Sterimol/L: 18.886

Surface and Volume Properties
Accessible surface: 676.074	Positive charged surface: 333.198	Negative charged surface: 331.805	Volume: 377.25
Hydrophobic surface: 580.094	Hydrophilic surface: 95.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.