MMsINC Database Search


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MMsINC code: MMs03781502

Type: Neutral
Formula: C₁₀H₁₆N₄O₄

SMILES:

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

InChI:

InChI=1/C10H16N4O4/c1-6-4-14(10(18)13-8(6)16)3-2-7(5-15)12-9(11)17/h4,7,15H,2-3,5H2,1H3,(H3,11,12,17)(H,13,16,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.4835 kcal/mol

Physical Properties
Molecular Weight: 256.262 g/mol	logS: -0.44302	SlogP: -1.1387	Reactive groups: 0

Topological Properties
Globularity: 0.129619	Sterimol/B1: 2.52814	Sterimol/B2: 3.4933	Sterimol/B3: 4.31899
Sterimol/B4: 5.80286	Sterimol/L: 13.3021

Surface and Volume Properties
Accessible surface: 473.695	Positive charged surface: 323.279	Negative charged surface: 150.416	Volume: 227
Hydrophobic surface: 200.054	Hydrophilic surface: 273.641

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

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Ions/Tautomers related molecules: no related molecules available.