MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03781499

Type: Neutral
Formula: C₁₀H₁₆N₄O₄

SMILES:

O=C1NC(=O)N(C=C1C)CCC(N(N=O)C)CO

InChI:

InChI=1/C10H16N4O4/c1-7-5-14(10(17)11-9(7)16)4-3-8(6-15)13(2)12-18/h5,8,15H,3-4,6H2,1-2H3,(H,11,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8988 kcal/mol

Physical Properties
Molecular Weight: 256.262 g/mol	logS: -0.52353	SlogP: -0.1938	Reactive groups: 0

Topological Properties
Globularity: 0.162116	Sterimol/B1: 2.90268	Sterimol/B2: 3.73918	Sterimol/B3: 4.44042
Sterimol/B4: 5.98886	Sterimol/L: 12.6776

Surface and Volume Properties
Accessible surface: 467.265	Positive charged surface: 311.289	Negative charged surface: 155.976	Volume: 230
Hydrophobic surface: 312.442	Hydrophilic surface: 154.823

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.