MMsINC Database Search


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MMsINC code: MMs02256421

Type: Neutral
Formula: C₁₀H₁₂Br₂N₄O₂

SMILES:

BrC(CN1c2ncn(c2C(=O)N(C)C1=O)C)CBr

InChI:

InChI=1/C10H12Br2N4O2/c1-14-5-13-8-7(14)9(17)15(2)10(18)16(8)4-6(12)3-11/h5-6H,3-4H2,1-2H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.349412 kcal/mol

Physical Properties
Molecular Weight: 380.04 g/mol	logS: -2.87539	SlogP: 2.3696	Reactive groups: 1

Topological Properties
Globularity: 0.0748032	Sterimol/B1: 3.17867	Sterimol/B2: 3.49907	Sterimol/B3: 3.71636
Sterimol/B4: 6.90128	Sterimol/L: 13.2528

Surface and Volume Properties
Accessible surface: 478.459	Positive charged surface: 292.006	Negative charged surface: 186.453	Volume: 261
Hydrophobic surface: 268.002	Hydrophilic surface: 210.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.