MMsINC Database Search


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MMsINC code: MMs03785423

Type: Neutral
Formula: C₂₅H₁₆N₄O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C25H16N4O/c26-15-17-6-8-18(9-7-17)22-14-24(29-25(28)23(22)16-27)19-10-12-21(13-11-19)30-20-4-2-1-3-5-20/h1-14H,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.911 kcal/mol

Physical Properties
Molecular Weight: 388.43 g/mol	logS: -7.46501	SlogP: 5.53347	Reactive groups: 0

Topological Properties
Globularity: 0.0578015	Sterimol/B1: 2.71933	Sterimol/B2: 5.0015	Sterimol/B3: 5.01652
Sterimol/B4: 7.26902	Sterimol/L: 19.9417

Surface and Volume Properties
Accessible surface: 677.974	Positive charged surface: 353.206	Negative charged surface: 315.342	Volume: 378.5
Hydrophobic surface: 462.874	Hydrophilic surface: 215.1

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: 1

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Ions/Tautomers related molecules: no related molecules available.