MMsINC Database Search


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MMsINC code: MMs03317886

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1C(CO)C(OC2OCCCC2)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C15H21N5O4/c16-14-13-15(18-7-17-14)20(8-19-13)11-5-9(10(6-21)23-11)24-12-3-1-2-4-22-12/h7-12,21H,1-6H2,(H2,16,17,18)/t9-,10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3804 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.48969	SlogP: 0.6956	Reactive groups: 0

Topological Properties
Globularity: 0.101493	Sterimol/B1: 2.33177	Sterimol/B2: 2.77755	Sterimol/B3: 5.46415
Sterimol/B4: 8.61209	Sterimol/L: 16.0274

Surface and Volume Properties
Accessible surface: 571.831	Positive charged surface: 459.09	Negative charged surface: 112.742	Volume: 302.125
Hydrophobic surface: 344.837	Hydrophilic surface: 226.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.