MMsINC Database Search


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MMsINC code: MMs03448247

Type: Neutral
Formula: C₁₈H₁₆N₆O₃

SMILES:

O(c1c(OC)cccc1OC)c1nc(nc(n1)N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C18H16N6O3/c1-25-13-4-3-5-14(26-2)15(13)27-18-23-16(20)22-17(24-18)21-12-8-6-11(10-19)7-9-12/h3-9H,1-2H3,(H3,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3495 kcal/mol

Physical Properties
Molecular Weight: 364.365 g/mol	logS: -5.83102	SlogP: 2.87858	Reactive groups: 0

Topological Properties
Globularity: 0.0851004	Sterimol/B1: 2.28543	Sterimol/B2: 3.00707	Sterimol/B3: 5.24803
Sterimol/B4: 9.49655	Sterimol/L: 18.3601

Surface and Volume Properties
Accessible surface: 638.034	Positive charged surface: 437.531	Negative charged surface: 200.504	Volume: 332.875
Hydrophobic surface: 414.226	Hydrophilic surface: 223.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.