MMsINC Database Search


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MMsINC code: MMs00047448

Type: Neutral
Formula: C₁₄H₁₉N₅O₄

SMILES:

O1CC1Cn1c2c(nc1N1CCOCC1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H19N5O4/c1-16-11-10(12(20)17(2)14(16)21)19(7-9-8-23-9)13(15-11)18-3-5-22-6-4-18/h9H,3-8H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9921 kcal/mol

Physical Properties
Molecular Weight: 321.337 g/mol	logS: -1.80044	SlogP: 0.0267	Reactive groups: 1

Topological Properties
Globularity: 0.108233	Sterimol/B1: 1.96998	Sterimol/B2: 2.96399	Sterimol/B3: 4.22864
Sterimol/B4: 9.7362	Sterimol/L: 13.6982

Surface and Volume Properties
Accessible surface: 540.864	Positive charged surface: 434.776	Negative charged surface: 106.088	Volume: 288.375
Hydrophobic surface: 421.271	Hydrophilic surface: 119.593

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.