MMsINC Database Search


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MMsINC code: MMs00376395

Type: Neutral
Formula: C₁₄H₁₅BrN₄

SMILES:

Brc1ccc(cc1)/C(=N\Nc1nc(cc(n1)C)C)/C

InChI:

InChI=1/C14H15BrN4/c1-9-8-10(2)17-14(16-9)19-18-11(3)12-4-6-13(15)7-5-12/h4-8H,1-3H3,(H,16,17,19)/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3059 kcal/mol

Physical Properties
Molecular Weight: 319.206 g/mol	logS: -4.53484	SlogP: 3.69204	Reactive groups: 0

Topological Properties
Globularity: 0.036046	Sterimol/B1: 2.66946	Sterimol/B2: 2.94172	Sterimol/B3: 3.00626
Sterimol/B4: 7.78534	Sterimol/L: 14.2824

Surface and Volume Properties
Accessible surface: 552.151	Positive charged surface: 289.837	Negative charged surface: 262.314	Volume: 275.5
Hydrophobic surface: 497.456	Hydrophilic surface: 54.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.