MMsINC Database Search


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MMsINC code: MMs02277848

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)=31.2009 kcal/mol

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

Topological Properties
Globularity: 0.234762	Sterimol/B1: 3.18253	Sterimol/B2: 4.33465	Sterimol/B3: 4.59776
Sterimol/B4: 4.9525	Sterimol/L: 10.7911

Surface and Volume Properties
Accessible surface: 403.211	Positive charged surface: 297.272	Negative charged surface: 105.939	Volume: 200
Hydrophobic surface: 208.737	Hydrophilic surface: 194.474

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.