MMsINC Database Search


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MMsINC code: MMs00062482

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC(OCC)=O

InChI:

InChI=1/C10H11BrN4O4/c1-3-19-5(16)4-15-6-7(12-9(15)11)14(2)10(18)13-8(6)17/h3-4H2,1-2H3,(H,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.2307 kcal/mol

Physical Properties
Molecular Weight: 331.126 g/mol	logS: -3.22183	SlogP: 0.7747	Reactive groups: 1

Topological Properties
Globularity: 0.0644401	Sterimol/B1: 2.86124	Sterimol/B2: 3.75539	Sterimol/B3: 3.90832
Sterimol/B4: 6.33941	Sterimol/L: 14.6673

Surface and Volume Properties
Accessible surface: 491.364	Positive charged surface: 288.329	Negative charged surface: 203.035	Volume: 245.25
Hydrophobic surface: 299.912	Hydrophilic surface: 191.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.