MMsINC Database Search


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MMsINC code: MMs02813952

Type: Neutral
Formula: C₉H₁₄N₆O₄

SMILES:

O=C1NC(=Nc2n(COC(CO)CO)c(nc12)N)N

InChI:

InChI=1/C9H14N6O4/c10-8-13-6-5(7(18)14-8)12-9(11)15(6)3-19-4(1-16)2-17/h4,16-17H,1-3H2,(H2,11,12)(H3,10,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0901 kcal/mol

Physical Properties
Molecular Weight: 270.249 g/mol	logS: -0.86675	SlogP: -2.2514	Reactive groups: 0

Topological Properties
Globularity: 0.081904	Sterimol/B1: 2.43505	Sterimol/B2: 3.24233	Sterimol/B3: 3.66928
Sterimol/B4: 7.41526	Sterimol/L: 12.6834

Surface and Volume Properties
Accessible surface: 482.708	Positive charged surface: 366.733	Negative charged surface: 115.975	Volume: 225.875
Hydrophobic surface: 139.226	Hydrophilic surface: 343.482

Pharmacophoric Properties
Hydrogen bond donors: 5	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.