MMsINC Database Search


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MMsINC code: MMs00581862

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6929 kcal/mol

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

Topological Properties
Globularity: 0.204511	Sterimol/B1: 2.42782	Sterimol/B2: 3.65348	Sterimol/B3: 6.07394
Sterimol/B4: 9.16594	Sterimol/L: 14.96

Surface and Volume Properties
Accessible surface: 586.328	Positive charged surface: 299.391	Negative charged surface: 286.936	Volume: 333.375
Hydrophobic surface: 336.596	Hydrophilic surface: 249.732

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.