MMsINC Database Search


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MMsINC code: MMs03653879

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

O(c1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccncc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.918 kcal/mol

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

Topological Properties
Globularity: 0.0637615	Sterimol/B1: 2.72143	Sterimol/B2: 4.50423	Sterimol/B3: 5.01877
Sterimol/B4: 6.53644	Sterimol/L: 18.1066

Surface and Volume Properties
Accessible surface: 635.231	Positive charged surface: 375.475	Negative charged surface: 250.33	Volume: 351.25
Hydrophobic surface: 482.178	Hydrophilic surface: 153.053

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.