MMsINC Database Search


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MMsINC code: MMs01606408

Type: Neutral
Formula: C₂₁H₁₄N₄O

SMILES:

O=C(Nc1n2c(nc1-c1ccccc1)C=CC=C2)c1cc(ccc1)C#N

InChI:

InChI=1/C21H14N4O/c22-14-15-7-6-10-17(13-15)21(26)24-20-19(16-8-2-1-3-9-16)23-18-11-4-5-12-25(18)20/h1-13H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.99 kcal/mol

Physical Properties
Molecular Weight: 338.37 g/mol	logS: -5.64308	SlogP: 4.17158	Reactive groups: 0

Topological Properties
Globularity: 0.0773119	Sterimol/B1: 2.53165	Sterimol/B2: 3.61407	Sterimol/B3: 4.16375
Sterimol/B4: 11.089	Sterimol/L: 15.2821

Surface and Volume Properties
Accessible surface: 589.141	Positive charged surface: 295.307	Negative charged surface: 293.833	Volume: 324.125
Hydrophobic surface: 470.74	Hydrophilic surface: 118.401

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.