MMsINC Database Search


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MMsINC code: MMs03180854

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1N=C(C)C(=O)NC1=O

InChI:

InChI=1/C9H13N3O5/c1-4-8(15)10-9(16)12(11-4)7-2-5(14)6(3-13)17-7/h5-7,13-14H,2-3H2,1H3,(H,10,15,16)/t5-,6+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5629 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.54879	SlogP: -1.6177	Reactive groups: 0

Topological Properties
Globularity: 0.199272	Sterimol/B1: 2.22247	Sterimol/B2: 3.93033	Sterimol/B3: 4.52624
Sterimol/B4: 6.69432	Sterimol/L: 12.3194

Surface and Volume Properties
Accessible surface: 435.794	Positive charged surface: 293.743	Negative charged surface: 142.05	Volume: 204.25
Hydrophobic surface: 199.432	Hydrophilic surface: 236.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.