MMsINC Database Search


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MMsINC code: MMs02221480

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C1CC1N1CC(=O)NC(=O)C1

InChI:

InChI=1/C11H14N4O4/c16-8-2-14(3-9(17)12-8)6-1-7(6)15-4-10(18)13-11(19)5-15/h6-7H,1-5H2,(H,12,16,17)(H,13,18,19)/t6-,7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4878 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -1.15437	SlogP: -2.9559	Reactive groups: 0

Topological Properties
Globularity: 0.173379	Sterimol/B1: 2.56732	Sterimol/B2: 2.75949	Sterimol/B3: 4.35791
Sterimol/B4: 6.90771	Sterimol/L: 12.579

Surface and Volume Properties
Accessible surface: 430.775	Positive charged surface: 274.975	Negative charged surface: 155.8	Volume: 225.5
Hydrophobic surface: 180.622	Hydrophilic surface: 250.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.