MMsINC Database Search


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MMsINC code: MMs02224797

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

OC1C(O)C(N2C=CC(=NC2=O)N)CC1CO

InChI:

InChI=1/C10H15N3O4/c11-7-1-2-13(10(17)12-7)6-3-5(4-14)8(15)9(6)16/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6+,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6397 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.32714	SlogP: -1.6045	Reactive groups: 0

Topological Properties
Globularity: 0.118976	Sterimol/B1: 2.83016	Sterimol/B2: 3.51137	Sterimol/B3: 4.56484
Sterimol/B4: 4.81512	Sterimol/L: 13.956

Surface and Volume Properties
Accessible surface: 429.519	Positive charged surface: 302.137	Negative charged surface: 127.382	Volume: 210.875
Hydrophobic surface: 179.971	Hydrophilic surface: 249.548

Pharmacophoric Properties
Hydrogen bond donors: 4	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.