MMsINC Database Search


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MMsINC code: MMs00062638

Type: Neutral
Formula: C₁₂H₁₇BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC(C)C

InChI:

InChI=1/C12H17BrN4O2/c1-7(2)5-6-17-8-9(14-11(17)13)15(3)12(19)16(4)10(8)18/h7H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.0435 kcal/mol

Physical Properties
Molecular Weight: 329.198 g/mol	logS: -3.93988	SlogP: 2.5999	Reactive groups: 0

Topological Properties
Globularity: 0.073522	Sterimol/B1: 2.46639	Sterimol/B2: 3.62031	Sterimol/B3: 4.08744
Sterimol/B4: 7.43897	Sterimol/L: 13.8619

Surface and Volume Properties
Accessible surface: 504.837	Positive charged surface: 327.626	Negative charged surface: 177.212	Volume: 268.375
Hydrophobic surface: 376.117	Hydrophilic surface: 128.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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.