MMsINC Database Search


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MMsINC code: MMs00086068

Type: Neutral
Formula: C₉H₁₁BrN₄O₂

SMILES:

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

InChI:

InChI=1/C9H11BrN4O2/c1-4(2)14-5-6(11-8(14)10)13(3)9(16)12-7(5)15/h4H,1-3H3,(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.4841 kcal/mol

Physical Properties
Molecular Weight: 287.117 g/mol	logS: -3.14087	SlogP: 1.6216	Reactive groups: 0

Topological Properties
Globularity: 0.100085	Sterimol/B1: 2.37428	Sterimol/B2: 4.38161	Sterimol/B3: 4.87495
Sterimol/B4: 5.07434	Sterimol/L: 11.5719

Surface and Volume Properties
Accessible surface: 420.142	Positive charged surface: 232.219	Negative charged surface: 187.923	Volume: 216.5
Hydrophobic surface: 235.051	Hydrophilic surface: 185.091

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.