MMsINC Database Search


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MMsINC code: MMs00125355

Type: Neutral
Formula: C₁₀H₁₃BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1C(CC)C

InChI:

InChI=1/C10H13BrN4O2/c1-4-5(2)15-6-7(12-9(15)11)14(3)10(17)13-8(6)16/h5H,4H2,1-3H3,(H,13,16,17)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.13966 kcal/mol

Physical Properties
Molecular Weight: 301.144 g/mol	logS: -3.34264	SlogP: 2.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0950875	Sterimol/B1: 2.47807	Sterimol/B2: 3.79342	Sterimol/B3: 4.75351
Sterimol/B4: 5.77483	Sterimol/L: 12.667

Surface and Volume Properties
Accessible surface: 444.469	Positive charged surface: 251.822	Negative charged surface: 192.646	Volume: 229.75
Hydrophobic surface: 259.522	Hydrophilic surface: 184.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.