MMsINC Database Search


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MMsINC code: MMs00126793

Type: Neutral
Formula: C₁₃H₁₂BrN₃O

SMILES:

Brc1ccc(cc1)C(=O)Nc1nc(nc(c1)C)C

InChI:

InChI=1/C13H12BrN3O/c1-8-7-12(16-9(2)15-8)17-13(18)10-3-5-11(14)6-4-10/h3-7H,1-2H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2053 kcal/mol

Physical Properties
Molecular Weight: 306.163 g/mol	logS: -3.96506	SlogP: 3.10824	Reactive groups: 0

Topological Properties
Globularity: 0.00839222	Sterimol/B1: 2.35942	Sterimol/B2: 2.42978	Sterimol/B3: 2.49904
Sterimol/B4: 6.85674	Sterimol/L: 16.0985

Surface and Volume Properties
Accessible surface: 505.598	Positive charged surface: 253.93	Negative charged surface: 251.669	Volume: 253
Hydrophobic surface: 433.891	Hydrophilic surface: 71.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.