MMsINC Database Search


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MMsINC code: MMs03759822

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1C(CO)C(CC1n1c2ncnc(OC)c2nc1)CO

InChI:

InChI=1/C12H16N4O4/c1-19-12-10-11(13-5-14-12)16(6-15-10)9-2-7(3-17)8(4-18)20-9/h5-9,17-18H,2-4H2,1H3/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0329 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.77282	SlogP: -0.1813	Reactive groups: 0

Topological Properties
Globularity: 0.0645422	Sterimol/B1: 2.59778	Sterimol/B2: 4.04347	Sterimol/B3: 4.1306
Sterimol/B4: 5.04986	Sterimol/L: 14.8122

Surface and Volume Properties
Accessible surface: 501.997	Positive charged surface: 413.706	Negative charged surface: 88.2914	Volume: 249.625
Hydrophobic surface: 293.364	Hydrophilic surface: 208.633

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.