MMsINC Database Search


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MMsINC code: MMs00042151

Type: Neutral
Formula: C₉H₁₁BrN₄O₂

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C9H11BrN4O2/c1-4-14-5-6(11-8(14)10)12(2)9(16)13(3)7(5)15/h4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.3174 kcal/mol

Physical Properties
Molecular Weight: 287.117 g/mol	logS: -2.70767	SlogP: 1.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0673411	Sterimol/B1: 2.0658	Sterimol/B2: 3.43288	Sterimol/B3: 3.97418
Sterimol/B4: 5.84175	Sterimol/L: 11.0978

Surface and Volume Properties
Accessible surface: 430.669	Positive charged surface: 270.651	Negative charged surface: 160.018	Volume: 217.5
Hydrophobic surface: 315.095	Hydrophilic surface: 115.574

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.