MMsINC Database Search


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MMsINC code: MMs01749027

Type: Neutral
Formula: C₁₃H₂₀N₄O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(OCC)OCC)C

InChI:

InChI=1/C13H20N4O4/c1-5-20-9(21-6-2)7-17-8-14-11-10(17)12(18)16(4)13(19)15(11)3/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.86576 kcal/mol

Physical Properties
Molecular Weight: 296.327 g/mol	logS: -1.50876	SlogP: 1.1904	Reactive groups: 0

Topological Properties
Globularity: 0.120773	Sterimol/B1: 2.0839	Sterimol/B2: 2.45381	Sterimol/B3: 5.2264
Sterimol/B4: 7.72945	Sterimol/L: 14.975

Surface and Volume Properties
Accessible surface: 525.982	Positive charged surface: 421.675	Negative charged surface: 104.307	Volume: 278.25
Hydrophobic surface: 393.369	Hydrophilic surface: 132.613

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

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.