MMsINC Database Search


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MMsINC code: MMs00268775

Type: Neutral
Formula: C₁₀H₁₃BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CCCC

InChI:

InChI=1/C10H13BrN4O2/c1-3-4-5-15-6-7(12-9(15)11)14(2)10(17)13-8(6)16/h3-5H2,1-2H3,(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.3697 kcal/mol

Physical Properties
Molecular Weight: 301.144 g/mol	logS: -3.53065	SlogP: 2.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0704244	Sterimol/B1: 2.11195	Sterimol/B2: 3.90645	Sterimol/B3: 4.16206
Sterimol/B4: 6.2152	Sterimol/L: 13.8447

Surface and Volume Properties
Accessible surface: 462.562	Positive charged surface: 275.949	Negative charged surface: 186.613	Volume: 233.5
Hydrophobic surface: 296.669	Hydrophilic surface: 165.893

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.