MMsINC Database Search


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MMsINC code: MMs00581863

Type: Neutral
Formula: C₁₉H₁₄BrN₅O

SMILES:

Brc1cc(ccc1)C1c2c(Oc3c1ccc(N)c3)nc(N)c(C#N)c2N

InChI:

InChI=1/C19H14BrN5O/c20-10-3-1-2-9(6-10)15-12-5-4-11(22)7-14(12)26-19-16(15)17(23)13(8-21)18(24)25-19/h1-7,15H,22H2,(H4,23,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9556 kcal/mol

Physical Properties
Molecular Weight: 408.259 g/mol	logS: -5.34756	SlogP: 3.74828	Reactive groups: 0

Topological Properties
Globularity: 0.205137	Sterimol/B1: 2.42883	Sterimol/B2: 3.65511	Sterimol/B3: 6.07409
Sterimol/B4: 9.16892	Sterimol/L: 14.9527

Surface and Volume Properties
Accessible surface: 587.51	Positive charged surface: 299.174	Negative charged surface: 288.337	Volume: 333.125
Hydrophobic surface: 338.215	Hydrophilic surface: 249.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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.