MMsINC Database Search


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MMsINC code: MMs03077112

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O(C)c1cc(OC)ccc1NCc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C17H20N6O2/c1-9-10(8-21-16-14(9)15(18)22-17(19)23-16)7-20-12-5-4-11(24-2)6-13(12)25-3/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1726 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -4.60714	SlogP: 2.39332	Reactive groups: 0

Topological Properties
Globularity: 0.0865556	Sterimol/B1: 2.6218	Sterimol/B2: 3.26655	Sterimol/B3: 5.98078
Sterimol/B4: 6.28117	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 596.335	Positive charged surface: 457.491	Negative charged surface: 132.592	Volume: 317.5
Hydrophobic surface: 371.717	Hydrophilic surface: 224.618

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.