MMsINC Database Search


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MMsINC code: MMs00481018

Type: Neutral
Formula: C₁₄H₁₅BrN₄

SMILES:

Brc1nc(N2CCCC2c2ccccc2)c(nc1)N

InChI:

InChI=1/C14H15BrN4/c15-12-9-17-13(16)14(18-12)19-8-4-7-11(19)10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2,(H2,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.381 kcal/mol

Physical Properties
Molecular Weight: 319.206 g/mol	logS: -2.86134	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.300907	Sterimol/B1: 3.26806	Sterimol/B2: 4.94328	Sterimol/B3: 5.39994
Sterimol/B4: 6.2129	Sterimol/L: 11.5391

Surface and Volume Properties
Accessible surface: 495.158	Positive charged surface: 289.123	Negative charged surface: 206.035	Volume: 268
Hydrophobic surface: 409.689	Hydrophilic surface: 85.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.