MMsINC Database Search


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MMsINC code: MMs03759821

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(OCC1n1c2ncnc(OC)c2nc1)CO

InChI:

InChI=1/C10H12N4O4/c1-16-10-8-9(11-4-12-10)14(5-13-8)6-3-17-7(2-15)18-6/h4-7,15H,2-3H2,1H3/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1141 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -1.72063	SlogP: -0.2058	Reactive groups: 0

Topological Properties
Globularity: 0.0336704	Sterimol/B1: 2.85228	Sterimol/B2: 2.85805	Sterimol/B3: 3.09539
Sterimol/B4: 5.45387	Sterimol/L: 14.7304

Surface and Volume Properties
Accessible surface: 456.207	Positive charged surface: 383.948	Negative charged surface: 72.2597	Volume: 218
Hydrophobic surface: 289.522	Hydrophilic surface: 166.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.