MMsINC Database Search


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MMsINC code: MMs02277849

Type: Neutral
Formula: C₉H₁₃N₃O₄

SMILES:

O1C(COC1CN1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H13N3O4/c10-7-1-2-12(9(14)11-7)3-8-15-5-6(4-13)16-8/h1-2,6,8,13H,3-5H2,(H2,10,11,14)/t6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7717 kcal/mol

Physical Properties
Molecular Weight: 227.22 g/mol	logS: -0.62013	SlogP: -0.9733	Reactive groups: 0

Topological Properties
Globularity: 0.177163	Sterimol/B1: 2.80641	Sterimol/B2: 3.0111	Sterimol/B3: 4.79631
Sterimol/B4: 5.28648	Sterimol/L: 11.8447

Surface and Volume Properties
Accessible surface: 415.589	Positive charged surface: 310.037	Negative charged surface: 105.552	Volume: 198.375
Hydrophobic surface: 220.599	Hydrophilic surface: 194.99

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.