MMsINC Database Search


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MMsINC code: MMs00480521

Type: Neutral
Formula: C₁₃H₁₄BrN₅

SMILES:

Brc1nc(N2CCCC2c2cccnc2)c(nc1)N

InChI:

InChI=1/C13H14BrN5/c14-11-8-17-12(15)13(18-11)19-6-2-4-10(19)9-3-1-5-16-7-9/h1,3,5,7-8,10H,2,4,6H2,(H2,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.232 kcal/mol

Physical Properties
Molecular Weight: 320.194 g/mol	logS: -1.6032	SlogP: 2.6533	Reactive groups: 0

Topological Properties
Globularity: 0.278233	Sterimol/B1: 3.83535	Sterimol/B2: 4.45854	Sterimol/B3: 4.61876
Sterimol/B4: 6.5274	Sterimol/L: 11.421

Surface and Volume Properties
Accessible surface: 486.998	Positive charged surface: 311.588	Negative charged surface: 175.41	Volume: 264.125
Hydrophobic surface: 384.516	Hydrophilic surface: 102.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.