MMsINC Database Search


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MMsINC code: MMs00019271

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

O1C(CCC1N1C=CC(=NC1=O)N)CO

InChI:

InChI=1/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7131 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.88103	SlogP: -0.2097	Reactive groups: 0

Topological Properties
Globularity: 0.114845	Sterimol/B1: 2.60259	Sterimol/B2: 3.58511	Sterimol/B3: 3.99876
Sterimol/B4: 4.03205	Sterimol/L: 12.5498

Surface and Volume Properties
Accessible surface: 402.19	Positive charged surface: 284.804	Negative charged surface: 117.386	Volume: 190.5
Hydrophobic surface: 219.691	Hydrophilic surface: 182.499

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.