MMsINC Database Search


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MMsINC code: MMs03168726

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

O=C1n2c(CC(N1)C(OC)=O)cnc2

InChI:

InChI=1/C8H9N3O3/c1-14-7(12)6-2-5-3-9-4-11(5)8(13)10-6/h3-4,6H,2H2,1H3,(H,10,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6281 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -0.8566	SlogP: -0.46153	Reactive groups: 0

Topological Properties
Globularity: 0.0396954	Sterimol/B1: 2.81332	Sterimol/B2: 2.94104	Sterimol/B3: 3.96752
Sterimol/B4: 4.70377	Sterimol/L: 12.1888

Surface and Volume Properties
Accessible surface: 373.354	Positive charged surface: 284.403	Negative charged surface: 88.951	Volume: 170.625
Hydrophobic surface: 243.38	Hydrophilic surface: 129.974

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

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.