MMsINC Database Search


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MMsINC code: MMs03469428

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

O1CC(n2cc(nc2)C(=O)N)CC1CO

InChI:

InChI=1/C9H13N3O3/c10-9(14)8-2-12(5-11-8)6-1-7(3-13)15-4-6/h2,5-7,13H,1,3-4H2,(H2,10,14)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8501 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.57886	SlogP: -0.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0710114	Sterimol/B1: 2.57312	Sterimol/B2: 3.19422	Sterimol/B3: 3.7711
Sterimol/B4: 4.1078	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 419.32	Positive charged surface: 307.873	Negative charged surface: 111.447	Volume: 191.5
Hydrophobic surface: 208.59	Hydrophilic surface: 210.73

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.