MMsINC Database Search


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MMsINC code: MMs03034891

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

O1CC(N2C=CC(=NC2=O)N)CC1CO

InChI:

InChI=1/C9H13N3O3/c10-8-1-2-12(9(14)11-8)6-3-7(4-13)15-5-6/h1-2,6-7,13H,3-5H2,(H2,10,11,14)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8158 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.79853	SlogP: -0.5573	Reactive groups: 0

Topological Properties
Globularity: 0.098043	Sterimol/B1: 2.88819	Sterimol/B2: 3.28997	Sterimol/B3: 3.95963
Sterimol/B4: 4.28924	Sterimol/L: 12.5773

Surface and Volume Properties
Accessible surface: 394.606	Positive charged surface: 290.105	Negative charged surface: 104.502	Volume: 189
Hydrophobic surface: 220.668	Hydrophilic surface: 173.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.