MMsINC Database Search


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MMsINC code: MMs03653881

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

O(c1cc(ccc1)-c1cc(nc(N)c1C#N)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C23H16N4O/c24-14-21-20(13-22(27-23(21)25)17-7-5-11-26-15-17)16-6-4-10-19(12-16)28-18-8-2-1-3-9-18/h1-13,15H,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.979 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -5.85594	SlogP: 5.05678	Reactive groups: 0

Topological Properties
Globularity: 0.130153	Sterimol/B1: 2.097	Sterimol/B2: 3.04026	Sterimol/B3: 7.38258
Sterimol/B4: 7.99212	Sterimol/L: 17.4659

Surface and Volume Properties
Accessible surface: 636.752	Positive charged surface: 374.112	Negative charged surface: 254.316	Volume: 353.125
Hydrophobic surface: 482.885	Hydrophilic surface: 153.867

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.