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MMsINC code: MMs01987928

Type: Neutral
Formula: C₁₃H₁₄BrN₃O₂

SMILES:

Brc1cc2c(ncnc2NC(CCC)C(O)=O)cc1

InChI:

InChI=1/C13H14BrN3O2/c1-2-3-11(13(18)19)17-12-9-6-8(14)4-5-10(9)15-7-16-12/h4-7,11H,2-3H2,1H3,(H,18,19)(H,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.719 kcal/mol

Physical Properties
Molecular Weight: 324.178 g/mol	logS: -4.37257	SlogP: 3.0575	Reactive groups: 0

Topological Properties
Globularity: 0.127519	Sterimol/B1: 2.67398	Sterimol/B2: 3.55869	Sterimol/B3: 4.73672
Sterimol/B4: 6.7851	Sterimol/L: 13.2356

Surface and Volume Properties
Accessible surface: 512.429	Positive charged surface: 279.285	Negative charged surface: 227.965	Volume: 263.375
Hydrophobic surface: 338.03	Hydrophilic surface: 174.399

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01987929
IFLAB-ZINC01912282