MMsINC Database Search


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MMsINC code: MMs02628626

Type: Neutral
Formula: C₈H₆BrN₅O₂

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CC#N

InChI:

InChI=1/C8H6BrN5O2/c1-13-5-4(6(15)12-8(13)16)14(3-2-10)7(9)11-5/h3H2,1H3,(H,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.4528 kcal/mol

Physical Properties
Molecular Weight: 284.073 g/mol	logS: -2.86382	SlogP: 0.735184	Reactive groups: 0

Topological Properties
Globularity: 0.0651829	Sterimol/B1: 2.57864	Sterimol/B2: 3.76995	Sterimol/B3: 4.16482
Sterimol/B4: 5.45382	Sterimol/L: 11.2925

Surface and Volume Properties
Accessible surface: 409.424	Positive charged surface: 202.672	Negative charged surface: 206.752	Volume: 201.625
Hydrophobic surface: 184.976	Hydrophilic surface: 224.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.