MMsINC Database Search


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MMsINC code: MMs02237135

Type: Neutral
Formula: C₉H₁₁N₃O₄

SMILES:

O1C2COC(C2O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H11N3O4/c10-5-1-2-12(9(14)11-5)8-7-6(13)4(16-8)3-15-7/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1899 kcal/mol

Physical Properties
Molecular Weight: 225.204 g/mol	logS: -0.76897	SlogP: -1.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0983778	Sterimol/B1: 3.24754	Sterimol/B2: 3.39097	Sterimol/B3: 3.53416
Sterimol/B4: 4.33233	Sterimol/L: 12.4713

Surface and Volume Properties
Accessible surface: 392.178	Positive charged surface: 270.433	Negative charged surface: 121.745	Volume: 189.375
Hydrophobic surface: 164.455	Hydrophilic surface: 227.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.