MMsINC Database Search


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MMsINC code: MMs00031218

Type: Neutral
Formula: C₁₆H₁₉BrN₄O₃

SMILES:

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

InChI:

InChI=1/C16H19BrN4O3/c1-9(18-2)15(23)20-5-6-21-13(8-20)14(22)19-12-4-3-10(17)7-11(12)16(21)24/h3-4,7,9,13,18H,5-6,8H2,1-2H3,(H,19,22)/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.002 kcal/mol

Physical Properties
Molecular Weight: 395.257 g/mol	logS: -3.17591	SlogP: 0.6621	Reactive groups: 0

Topological Properties
Globularity: 0.0666988	Sterimol/B1: 2.87372	Sterimol/B2: 2.98797	Sterimol/B3: 4.57593
Sterimol/B4: 5.42853	Sterimol/L: 17.3714

Surface and Volume Properties
Accessible surface: 576.078	Positive charged surface: 340.279	Negative charged surface: 235.799	Volume: 321.875
Hydrophobic surface: 416.668	Hydrophilic surface: 159.41

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.