MMsINC Database Search


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MMsINC code: MMs00042680

Type: Neutral
Formula: C₁₀H₁₀BrN₃

SMILES:

Brc1cn(nc1-c1cc(N)ccc1)C

InChI:

InChI=1/C10H10BrN3/c1-14-6-9(11)10(13-14)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4261 kcal/mol

Physical Properties
Molecular Weight: 252.115 g/mol	logS: -2.92138	SlogP: 2.791	Reactive groups: 0

Topological Properties
Globularity: 0.029299	Sterimol/B1: 2.49868	Sterimol/B2: 2.95997	Sterimol/B3: 3.68406
Sterimol/B4: 6.32366	Sterimol/L: 12.3731

Surface and Volume Properties
Accessible surface: 417.459	Positive charged surface: 239.146	Negative charged surface: 178.313	Volume: 205
Hydrophobic surface: 318.663	Hydrophilic surface: 98.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.