MMsINC Database Search


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MMsINC code: MMs03779610

Type: Neutral
Formula: C₁₀H₁₄N₄O₄

SMILES:

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

InChI:

InChI=1/C10H14N4O4/c1-6-3-13(10(17)11-9(6)16)7-2-8(5-15)14(4-7)12-18/h3,7-8,15H,2,4-5H2,1H3,(H,11,16,17)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4822 kcal/mol

Physical Properties
Molecular Weight: 254.246 g/mol	logS: -0.67237	SlogP: -0.4414	Reactive groups: 0

Topological Properties
Globularity: 0.116684	Sterimol/B1: 2.9686	Sterimol/B2: 3.15577	Sterimol/B3: 4.65521
Sterimol/B4: 4.71666	Sterimol/L: 13.7907

Surface and Volume Properties
Accessible surface: 444.53	Positive charged surface: 276.616	Negative charged surface: 167.915	Volume: 217.75
Hydrophobic surface: 300.253	Hydrophilic surface: 144.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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.