MMsINC Database Search


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MMsINC code: MMs02818900

Type: Neutral
Formula: C₁₇H₂₁N₇O₂

SMILES:

OCCN(CCO)c1ccc(cc1)-c1nc2c(nc1N)nc(nc2N)C

InChI:

InChI=1/C17H21N7O2/c1-10-20-16(19)14-17(21-10)23-15(18)13(22-14)11-2-4-12(5-3-11)24(6-8-25)7-9-26/h2-5,25-26H,6-9H2,1H3,(H4,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.13 kcal/mol

Physical Properties
Molecular Weight: 355.402 g/mol	logS: -2.79808	SlogP: 0.35062	Reactive groups: 0

Topological Properties
Globularity: 0.0793133	Sterimol/B1: 4.28791	Sterimol/B2: 4.63212	Sterimol/B3: 4.70281
Sterimol/B4: 4.72676	Sterimol/L: 17.568

Surface and Volume Properties
Accessible surface: 614.018	Positive charged surface: 464.756	Negative charged surface: 146.279	Volume: 331.625
Hydrophobic surface: 308.839	Hydrophilic surface: 305.179

Pharmacophoric Properties
Hydrogen bond donors: 4	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.