MMsINC Database Search


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MMsINC code: MMs02814621

Type: Neutral
Formula: C₁₇H₂₁N₇O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CN(C)c1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C17H21N7O3/c1-24(8-9-5-10(25-2)14(27-4)11(6-9)26-3)12-7-20-16-13(21-12)15(18)22-17(19)23-16/h5-7H,8H2,1-4H3,(H4,18,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 371.401 g/mol	logS: -3.33647	SlogP: 1.5128	Reactive groups: 0

Topological Properties
Globularity: 0.0653679	Sterimol/B1: 2.32085	Sterimol/B2: 3.0774	Sterimol/B3: 3.6682
Sterimol/B4: 9.23426	Sterimol/L: 16.4688

Surface and Volume Properties
Accessible surface: 597.701	Positive charged surface: 502.038	Negative charged surface: 95.6634	Volume: 339.5
Hydrophobic surface: 367.269	Hydrophilic surface: 230.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.