MMsINC Database Search


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MMsINC code: MMs00031619

Type: Neutral
Formula: C₁₄H₁₃BrN₄O₄

SMILES:

Brc1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(=O)N)C2=O)cc1

InChI:

InChI=1/C14H13BrN4O4/c15-7-1-2-9-8(5-7)13(22)19-4-3-18(14(23)11(16)20)6-10(19)12(21)17-9/h1-2,5,10H,3-4,6H2,(H2,16,20)(H,17,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.799 kcal/mol

Physical Properties
Molecular Weight: 381.186 g/mol	logS: -3.36032	SlogP: -0.4605	Reactive groups: 0

Topological Properties
Globularity: 0.135204	Sterimol/B1: 2.88755	Sterimol/B2: 4.04754	Sterimol/B3: 4.98727
Sterimol/B4: 5.42579	Sterimol/L: 15.0926

Surface and Volume Properties
Accessible surface: 525.358	Positive charged surface: 282.421	Negative charged surface: 242.937	Volume: 283.625
Hydrophobic surface: 299.315	Hydrophilic surface: 226.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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.