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MMsINC code: MMs03076414

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O=C1NC(=O)N(C=C1C)C1CC(N(O)C1)CO

InChI:

InChI=1/C10H15N3O4/c1-6-3-12(10(16)11-9(6)15)7-2-8(5-14)13(17)4-7/h3,7-8,14,17H,2,4-5H2,1H3,(H,11,15,16)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1723 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.04241	SlogP: -0.7336	Reactive groups: 0

Topological Properties
Globularity: 0.117733	Sterimol/B1: 2.76264	Sterimol/B2: 2.90744	Sterimol/B3: 4.13305
Sterimol/B4: 4.64427	Sterimol/L: 13.9071

Surface and Volume Properties
Accessible surface: 438.706	Positive charged surface: 308.055	Negative charged surface: 130.652	Volume: 213.375
Hydrophobic surface: 241.051	Hydrophilic surface: 197.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.