MMsINC Database Search


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MMsINC code: MMs00137268

Type: Neutral
Formula: C₁₀H₉BrN₆

SMILES:

Brc1cc2c(n(c3nc(nnc23)NN)C)cc1

InChI:

InChI=1/C10H9BrN6/c1-17-7-3-2-5(11)4-6(7)8-9(17)13-10(14-12)16-15-8/h2-4H,12H2,1H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3397 kcal/mol

Physical Properties
Molecular Weight: 293.128 g/mol	logS: -4.43739	SlogP: 1.9238	Reactive groups: 0

Topological Properties
Globularity: 0.00825447	Sterimol/B1: 1.969	Sterimol/B2: 2.14583	Sterimol/B3: 2.50647
Sterimol/B4: 7.84872	Sterimol/L: 14.3142

Surface and Volume Properties
Accessible surface: 451.351	Positive charged surface: 238.327	Negative charged surface: 207.464	Volume: 222
Hydrophobic surface: 282.346	Hydrophilic surface: 169.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.