MMsINC Database Search


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MMsINC code: MMs02213312

Type: Neutral
Formula: C₉H₁₃N₃O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(N)C(=O)NC1=O

InChI:

InChI=1/C9H13N3O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3,10H2,(H,11,15,16)/t5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5782 kcal/mol

Physical Properties
Molecular Weight: 243.219 g/mol	logS: -0.03287	SlogP: -2.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0947867	Sterimol/B1: 3.07167	Sterimol/B2: 3.69331	Sterimol/B3: 3.84871
Sterimol/B4: 5.17715	Sterimol/L: 11.428

Surface and Volume Properties
Accessible surface: 415.493	Positive charged surface: 292.731	Negative charged surface: 122.762	Volume: 200.5
Hydrophobic surface: 139.258	Hydrophilic surface: 276.235

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.