MMsINC Database Search


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MMsINC code: MMs02626893

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O(c1c(cc(cc1C)C#N)C)c1nc(ncc1)Nc1ccc(cc1)C#N

InChI:

InChI=1/C20H15N5O/c1-13-9-16(12-22)10-14(2)19(13)26-18-7-8-23-20(25-18)24-17-5-3-15(11-21)4-6-17/h3-10H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.565 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -5.62657	SlogP: 4.37271	Reactive groups: 0

Topological Properties
Globularity: 0.140297	Sterimol/B1: 2.15228	Sterimol/B2: 5.12944	Sterimol/B3: 6.04125
Sterimol/B4: 7.28971	Sterimol/L: 17.8752

Surface and Volume Properties
Accessible surface: 615.94	Positive charged surface: 360.343	Negative charged surface: 255.597	Volume: 330.5
Hydrophobic surface: 426.476	Hydrophilic surface: 189.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.