MMsINC Database Search


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MMsINC code: MMs03077151

Type: Neutral
Formula: C₁₅H₁₇N₇O₂

SMILES:

O(C)c1cc(NCc2nc3c(nc(nc3N)N)nc2)cc(OC)c1

InChI:

InChI=1/C15H17N7O2/c1-23-10-3-8(4-11(5-10)24-2)18-6-9-7-19-14-12(20-9)13(16)21-15(17)22-14/h3-5,7,18H,6H2,1-2H3,(H4,16,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9023 kcal/mol

Physical Properties
Molecular Weight: 327.348 g/mol	logS: -2.9968	SlogP: 1.4799	Reactive groups: 0

Topological Properties
Globularity: 0.0618856	Sterimol/B1: 2.46586	Sterimol/B2: 3.65536	Sterimol/B3: 4.90786
Sterimol/B4: 6.92943	Sterimol/L: 17.7268

Surface and Volume Properties
Accessible surface: 592.263	Positive charged surface: 463.748	Negative charged surface: 128.515	Volume: 297.875
Hydrophobic surface: 324.241	Hydrophilic surface: 268.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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.