MMsINC Database Search


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MMsINC code: MMs00260864

Type: Neutral
Formula: C₁₂H₁₇BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CCCCCC

InChI:

InChI=1/C12H17BrN4O2/c1-3-4-5-6-7-17-8-9(14-11(17)13)16(2)12(19)15-10(8)18/h3-7H2,1-2H3,(H,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.4659 kcal/mol

Physical Properties
Molecular Weight: 329.198 g/mol	logS: -4.56109	SlogP: 2.7919	Reactive groups: 0

Topological Properties
Globularity: 0.0592233	Sterimol/B1: 2.41733	Sterimol/B2: 3.79262	Sterimol/B3: 4.40761
Sterimol/B4: 6.5258	Sterimol/L: 16.2077

Surface and Volume Properties
Accessible surface: 523.173	Positive charged surface: 329.37	Negative charged surface: 193.803	Volume: 269.125
Hydrophobic surface: 357.477	Hydrophilic surface: 165.696

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.