MMsINC Database Search


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MMsINC code: MMs01239931

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1ccc(OC)cc1C1n2c3c(nc2N=C(N1)N)cccc3

InChI:

InChI=1/C17H17N5O2/c1-23-10-7-8-14(24-2)11(9-10)15-20-16(18)21-17-19-12-5-3-4-6-13(12)22(15)17/h3-9,15H,1-2H3,(H3,18,19,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3637 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -4.44263	SlogP: 2.2453	Reactive groups: 0

Topological Properties
Globularity: 0.181413	Sterimol/B1: 2.45073	Sterimol/B2: 4.5174	Sterimol/B3: 5.43137
Sterimol/B4: 6.78971	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 534.651	Positive charged surface: 374.394	Negative charged surface: 160.257	Volume: 296.875
Hydrophobic surface: 373.368	Hydrophilic surface: 161.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.