MMsINC Database Search


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MMsINC code: MMs00597214

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O(C)c1ccc(Nc2ncc(C#N)c(Nc3ccccc3)c2C#N)cc1

InChI:

InChI=1/C20H15N5O/c1-26-17-9-7-16(8-10-17)25-20-18(12-22)19(14(11-21)13-23-20)24-15-5-3-2-4-6-15/h2-10,13H,1H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.202 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -4.43088	SlogP: 4.32077	Reactive groups: 0

Topological Properties
Globularity: 0.0645845	Sterimol/B1: 3.49795	Sterimol/B2: 3.54346	Sterimol/B3: 5.22423
Sterimol/B4: 6.19186	Sterimol/L: 18.6872

Surface and Volume Properties
Accessible surface: 604.577	Positive charged surface: 363.324	Negative charged surface: 241.253	Volume: 329.75
Hydrophobic surface: 432.214	Hydrophilic surface: 172.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.