MMsINC Database Search


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MMsINC code: MMs03653514

Type: Neutral
Formula: C₉H₁₃N₃O₃

SMILES:

OCc1c[nH+]c(C)c([O-])c1CNC(=O)N

InChI:

InChI=1/C9H13N3O3/c1-5-8(14)7(3-12-9(10)15)6(4-13)2-11-5/h2,13-14H,3-4H2,1H3,(H3,10,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.91247 kcal/mol

Physical Properties
Molecular Weight: 211.221 g/mol	logS: -0.1786	SlogP: 0.14632	Reactive groups: 0

Topological Properties
Globularity: 0.103511	Sterimol/B1: 2.61632	Sterimol/B2: 3.04648	Sterimol/B3: 3.32639
Sterimol/B4: 7.52465	Sterimol/L: 12.0102

Surface and Volume Properties
Accessible surface: 411.97	Positive charged surface: 292.285	Negative charged surface: 119.685	Volume: 191.75
Hydrophobic surface: 154.448	Hydrophilic surface: 257.522

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 0

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.