MMsINC Database Search


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MMsINC code: MMs00056489

Type: Neutral
Formula: C₁₁H₇BrN₄

SMILES:

Brc1ccc(cc1)-c1nc(ncc1C#N)N

InChI:

InChI=1/C11H7BrN4/c12-9-3-1-7(2-4-9)10-8(5-13)6-15-11(14)16-10/h1-4,6H,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0876 kcal/mol

Physical Properties
Molecular Weight: 275.109 g/mol	logS: -4.44686	SlogP: 2.35998	Reactive groups: 0

Topological Properties
Globularity: 0.0329351	Sterimol/B1: 2.15642	Sterimol/B2: 2.63316	Sterimol/B3: 3.10242
Sterimol/B4: 6.66708	Sterimol/L: 13.5053

Surface and Volume Properties
Accessible surface: 430.434	Positive charged surface: 210.731	Negative charged surface: 215.84	Volume: 214.5
Hydrophobic surface: 260.789	Hydrophilic surface: 169.645

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.